The butane-1,2,3,4-tetracarboxylate ligands lie on inversion centers and bridge SrII ions, forming a three-dimensional network. Within the three-dimensional structure, there are O—H⋯O hydrogen bonds involving the water molecules and carboxylate O atoms.In the title compound, [Sr DOI: 10.1107/S1600536811046265/lh5368Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each InO6 octahedron shares its six apices with hydrogen phosphite groups. Reciprocally, each HPO3 group shares all its O atoms with three different metal cations, leading to [In(HPO3)2]− layers which propagate in the ab plane. The ammonium cation likewise has site symmetry 3m.. In the structure, the cations are located between the [In(HPO3)2]− layers of the host framework. The sheets are held together by hydrogen bonds formed between the NH4+ cations and the O atoms of the framework.The crystal structure of the title compound, NH DOI: Click here for additional data file.10.1107/S160053681300771X/ru2050Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the anionic chain, one tetrahedrally coordinated CoII atom (site symmetry 2) and two octahedrally coordinated CoIII atoms are arranged alternately and are linked by μ1,1-azide bridges. The anionic chains and cations are connected via N—H⋯N hydrogen bonding into a three-dimensional structure.The crystal structure of the title compound, poly[bis(trimethylammonium) hexa-μ DOI: 10.1107/S1600536810049421/wm2430Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


J. Solid State Chem.148, 464–467]. In the current redetermination from single-crystal X-ray data, all atoms were refined with anisotropic displacement parameters. The previous structure report is generally confirmed, but with some differences in bond lengths. Ba2CdTe3 is isotypic with Ba2MX3  and features 1∞[CdTe2/2Te2/1]4− chains of corner-sharing CdTe4 tetrahedra running parallel [010]. The two Ba2+ cations are located between the chains, both within distorted monocapped trigonal–prismatic coordination polyhedra. All atoms in the structure are located on a mirror plane.The previous structure determination of the title compound, dibarium tritelluridocadmate, was based on powder X-ray diffraction data [Wang & DiSalvo 1999. J. Soli DOI: 10.1107/S1600536812038974/wm2681Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The layers lie across crystallographic mirror planes at y = 1/4 and 3/4. The Na, B and two F atoms reside on these mirror planes. The Na+ cations are six-coordinate. Two equatorial coordination positions are occupied by acetonitrile molecules. The other two equatorial coordination sites are occupied by the chelating O atoms from the difluoroborate anion (DFOB−). The axial coordination sites are occupied by two F atoms from two different DFOB− anions.The title compound, [Na(C DOI: 10.1107/S1600536811015091/sj5126Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the components are linked through N—H⋯O and O—H⋯O hydrogen bonds, forming [100] chains of alternating hydrazone and methanol molecules.In the title compound, C DOI: 10.1107/S1600536811029394/hb6324Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811029394/hb6324Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The average terminal and bridging Ge—S bond lengths are 2.158 (14) and 2.276 (6) Å, respectively. The anions and the diprotonated ammonium cations are organized into a three-dimensional network by N—H⋯S and N—H⋯N hydrogen bonds.In the title compound, (C DOI: 10.1107/S160053681200092X/hy2497Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal structure features C—H⋯O and C—H⋯π interactions.In the title molecule, C DOI: Click here for additional data file.10.1107/S1600536813004820/gk2553Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813004820/gk2553Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Cd atoms are each coordinated by six Cl atoms, with octahedra linked by bridging, apical Cl atoms, forming linear chains running parallel to the a axis. The trimethylanilinium cations form stacks between the chains of CdCl6 octahedra.The asymmetric unit of the title compound, {(C DOI: 10.1107/S1600536811028650/jh2312Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the ligand, the cyclopentadienyl ring forms dihedral angles of 60.36 (6) and 82.93 (6)° with the two benzene rings of the diphenylphosphine group, while the dihedral angle between the benzene rings is 67.4 (5)°.In the crystal structure of the title substituted ferrocene complex, [Fe(C DOI: 10.1107/S1600536812026293/zs2202Isup2.cdxSupplementary material file. DOI: 10.1107/S1600536812026293/zs2202Isup3.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812026293/zs2202Isup4.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The carboxymethyl and 2-(trifluoromethyl)phenyl substituents of the pyrrolidine cycle have a cis mutual arrangement. The five-membered saturated azacycle adopts an envelope conformation with the N atom occupying the flap position. In the crystal, adjacent molecules are combined in centrosymmetric dimers by two weak N—H⋯O hydrogen bonds.In the title compound, C DOI: Click here for additional data file.10.1107/S1600536812051471/ff2094Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536812051471/ff2094Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Neighbouring pairs of CuII atoms are linked by four basally coordinating bridging acetate ligands as in the crystal structure of copper acetate monohydrate. The fifth, apically coordinating ligand links two of the dicopper tetraacetate paddlewheel-units together, thus building a linear coordination polymer which extends along [10-1]. Each apical acetate ligand is linked by an N—H⋯O hydrogen bond to a triethylammonium cation. Weak C—H⋯O hydrogen bonding interactions also occur.In the title compound, {[(C DOI: 10.1107/S1600536812033405/hp2044Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812033405/hp2044Isup3.molSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


One of the two independent Cl− counter-anions sits on a special position (site symmetry In the title complex, [CrCl DOI: 10.1107/S1600536811039328/wm2515Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


DOI: 10.1107/S1600536811018228/rn2085Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the molecule is located on an inversion center. The Mo atom is equally disordered over two positions; the range of Mo—C distances is 2.2244 (19)–2.3400 (17) Å for both components of the disorder.The title compound, [Mo(C DOI: 10.1107/S1600536812002504/tk5041Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812002504/tk5041Isup3.molSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each of the two diammonium cations is located about an inversion center and one of them is disordered over two sets of sites in a 0.780 (17):0.220 (17) ratio. The ZnII atom has a slightly distorted tetrahedral coordination environment. The cations and anions are connected via N—H⋯Cl hydrogen bonds into chains extending along [0-11].The asymmetric unit of the title compound, (C DOI: 10.1107/S1600536813029802/gk2591Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The P atoms of the anions adopt a distorted tetrahedral geometry. In the crystal, intermolecular N—H⋯O and C—H⋯O hydrogen bonds link the cations and anions into a three-dimensional network.In the title compound, [Ni(C DOI: 10.1107/S1600536812029984/hy2566Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal packing is stabilized by N—H⋯O hydrogen bonds and π–π interactions [centroid–centroid distance = 3.576 (5) Å].The title salt, (C DOI: 10.1107/S1600536811024792/aa2014Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of one MnII ion and two bipy ligands each located on a twofold rotation axis, as well as one thiocyanate anion and one diethyl ether molecule in general positions. In the crystal structure, the metal centers with terminally bonded thicyanate anions are bridged by the bipy ligands into layers parallel to (001). The diethyl ether solvent molecules occupy the voids of the structure.In the title compound, {[Mn(NCS) DOI: 10.1107/S1600536810021665/hy2314Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each complex molecule is linked to four neighboring ones by weak C—H⋯N and C—H⋯S hydrogen bonds, forming a two-dimensional sheet parallel to (001).In the mononuclear title complex, [Mn(NCS) DOI: 10.1107/S1600536810047112/hy2378Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, water O—H⋯Cl and imidazole N—H⋯Cl hydrogen bonds give rise to a three-dimensional structure.In the title compound, [Mg(C DOI: 10.1107/S1600536813021478/zs2271Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The benzoyl and aniline benzene rings are tilted relative to each other by 82.8 (1)°. In the crystal, intermolecular N—H⋯O hydrogen bonds link the molecules into infinite chains running along the c-axis direction.In the title compound, C DOI: 10.1107/S1600536811041651/bt5668Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811041651/bt5668Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure features N—H⋯O hydrogen bonds, which link the molecules into C(4) chains running along the a axis.In the title compound, C DOI: 10.1107/S1600536811045107/bt5692Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811045107/bt5692Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bipyridine ligands also lies on a twofold rotation axis and bridge the CoII ions, forming chains extending along [010]. An intrachain O—H⋯O hydrogen bond is observed.In the title compound, [Co(C DOI: 10.1107/S1600536811046149/lh5365Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯Cl, C—H⋯O and C—H⋯Cl hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distances = 3.7236 (17) and 3.6026 (19) Å] stabilize the structure. Intramolecular C—H⋯O and C—H⋯Cl hydrogen bonds are also present.In the title compound, [VClO(C DOI: 10.1107/S1600536812040251/hy2588Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The polyoxidoanion shows characteristic features with respect to bond lengths and angles. In the crystal structure, extensive intermolecular N—H⋯O and O—H⋯O hydrogen bonding between the organic cations, inorganic anions and solvent water molecules leads to a three-dimensional supramolecular network.The asymmetric unit of the polyoxidometalate-based organic–inorganic hybrid title compound, (C DOI: 10.1107/S1600536810028801/lh5078Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Three of the four bridging O atoms of the cube carry a fluorinated tert-butyl residue, whereas the fourth is part of an acetone molecule. Two of the Li atoms are further bonded to a non-bridging acetone molecule. Two of the lithium ion coordination geometries are very distorted LiO4 tetrahedra; the third could be described as a very distorted LiO3 T-shape with two distant F-atom neighbours. The Li⋯Li contact distances for the three-coordinate Li+ ion [2.608 (14) and 2.631 (12) Å] are much shorter that the contact distance [2.940 (13) Å] between the tetrahedrally coordinated species.The title compound, [Li DOI: 10.1107/S1600536810044685/hb5716Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of one manganese(II) cation, located on a centre of inversion, as well as one selenocyanate anion, one water molecule and one pyrimidine ligand in general positions. The crystal structure consists of discrete building blocks of composition [Mn(NCSe)2(pyrimidine)2(H2O)2], which are connected into layers parallel to (101) by strong water–pyrimidine O—H⋯N hydrogen bonds.In the crystal structure of the title compound, [Mn(NCSe) DOI: 10.1107/S1600536810028941/bv2144Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The complete solid-state structure can be described as a three-dimensional supramolecular framework stabilized by a wide range of O—H⋯O and N—H⋯O hydrogen bonds. The propyl groups of H2pimda− are disordered over two sets of sites with refined occupancies of 0.759 (5):0.241 (5) and 0.545 (7):0.455 (7).In the title complex, [Mn(C DOI: 10.1107/S1600536810031612/jh2190Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Two L ligands are related by a centre of symmetry and bridge MnII ions, forming a positively charged polymeric chain in [101]. Uncoordinated nitrate anions further link these chains into layers parallel to the ac plane via O—H⋯O hydrogen bonds.In the title compound, {[Mn(C DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


DOI: 10.1107/S1600536810047793/hg2742Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


It exhibits a distorted octahedral coordination, defined by two carboxylate O atoms from two monodentate anions and by four O atoms from four methanol molecules. The crystal structure comprises intramolecular O—H⋯O and O—H⋯N, and intermolecular O—H⋯O hydrogen bonds. The latter help to construct a layered structure extending parallel to (100).In the title mononuclear complex, [Cd(C DOI: 10.1107/S1600536811015364/wm2478Isup2.hkl            Structure factors: contains datablocks I. DOI: 10.1107/S1600536811015364/wm2478Isup3.cdx            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The RhI atom, the S- and O-donor atoms and the alkene centroids of the cyclooctadiene ligand do not deviate by more than 0.031 Å from their least mean-squares plane.The title complex, [Rh(C DOI: 10.1107/S1600536812029753/wm2654Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, there are no identifiable directional interactions between cations and anions except for Coulombic forces.In the title molecular salt, (C DOI: 10.1107/S1600536812023008/hb6797Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each perchlorate anion links two mononuclear coordination units through C—H⋯O(perchlorate) hydrogen bonding, forming an infinite tape structure along [110]. Intermolecular π–π stacking interactions between adjacent pyridine and pyrazine rings [centroid–centroid distances of 3.777 (3) and 3.879 (2) Å] further assemble the tape motifs into a three-dimensional supramolecular structure. In the mononuclear title complex, [Ag(C DOI: 10.1107/S1600536811046708/ez2265Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Adjacent P6O18 rings are linked via corner-sharing by LiO4 tetrahedra, generating anionic porous {[Li2(P6O18)]4−}n layers parallel to (101). The piperazine-1,4-diium cations occupy the pores and develop hydrogen bonds with the inorganic framework. An extensive network of N—H⋯O and O—H⋯O hydrogen-bonding interactions link the components into a three-dimensional network and additional stabilization is provided by weak C—H⋯O hydrogen bonds.In the title compound, {(C DOI: Click here for additional data file.10.1107/S1600536813011756/pk2476Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the 3,3′-diethyl-1,1′-di(1H-imidazol-3-ium) cation, the dihedral angle between the imidazole rings is 49.3 (1)°. In the [Ag2I4]2− anion, each AgI atom is bonded to three iodide anions, the two AgI atoms and two of the iodides forming Ag2I2 square-planar (r.m.s. deviation = 0.01 Å) units·The remaining two iodides, which are placed on opposite sides of the square, together with their centrosymmetric counterparts, link the square-planar Ag2I2 units into {[Ag2I4]2−}n polymeric chains via Ag—I bonds.The title compound, {(C DOI: 10.1107/S1600536812020715/lr2057Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The cation is linked to the anion by an O—H⋯O hydrogen bond.The reaction of 2-methyl-8-hydroxyquinoline and zinc iodide in acetonitrile affords the title salt, (C DOI: 10.1107/S1600536811032351/lh5307Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The latter are built up by two [FY3]8+ triangles sharing a common edge. The four crystallographically independent Y3+ cations display coordination numbers of eight for one and of seven for the other three cations, provided by oxide and fluoride anions. The overall arrangement of the building blocks can be considered as layer-like parallel to the ac plane.In the crystal structure of Y DOI: 10.1107/S1600536813026391/wm2768Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Eight NdIII ions and 12 pda ligands form a large [Nd8(pda)12] ring, and four NdIII ions and six pda ligands form a small [Nd4(pda)6] ring. These rings are further connected by the coordination interactions of pda ligands and NdIII, generating a three-dimensional supramolecular framework.In the title coordination polymer, [Nd DOI: 10.1107/S1600536811006817/wm2461Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intramolecular C—H⋯O hydrogen bonds and intermolecular π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.637 (4) and 3.818 (4) Å] are present in the crystal structure.In the title compound, [ZnI DOI: 10.1107/S1600536810046763/hy2375Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In L, the pyridine and pyrimidine rings are twisted at an angle of 11.2 (1)°. The coordinated water molecules and the acetate groups are involved in the formation of a three-dimensional hydrogen-bonded network, which consolidates the crystal packing.In the title compound, [Zn(C DOI: 10.1107/S160053681102993X/cv5136Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal structure, there are short Cl⋯Cl distances of 3.506 (1) and 3.350 (1) Å.In the title compound, [Ni(C DOI: 10.1107/S160053681104325X/lh5353Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, intermolecular C—H⋯O hydrogen bonds link molecules into zigzag chains running parallel to the c axis. The C atoms of two isopropyl groups are disordered over two sets of sites with occupancy ratios of 0.858 (9):0.142 (9) and 0.61 (5):0.39 (5).In the title compound, C DOI: 10.1107/S160053681101885X/rz2600Isup2.hkl            Structure factors: contains datablocks I. DOI: 10.1107/S160053681101885X/rz2600Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethylenediamine solvent. The three chelate rings of the distorted octahedral [Co(C2H8N2)3]2+ complex cation adopt twisted conformations about their C—C bonds. The spread of cis-N—Co—N bond angles [80.17 (6)–98.10 (6)°] in the title compound is considerably greater than the equivalent data for [CoIII(C2H8N2)3]Cl3 . In the crystal, the components are linked by numerous N—H⋯Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions.The title compound, [Co al. 2008. Angew.  III–tris-ethylenediamine complex with chloride counter-anions has been reported by Takamizawa et al. 3]Cl2 = 0.024wR(F2) = 0.059S = 1.062700 reflections232 parametersAll H-atom parameters refinedmax = 0.26 e Å−3Δρmin = −0.37 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: Click here for additional data file.10.1107/S1600536813013135/hb7079Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


This benzyl group is tethered to the P atom at the apex of the pyramid, thereby forming a five-membered chelated Co—C—C—C—P ring.In the title compound, [Co(C For oth al. 2009. For syn al. 2009.       20H18P)I(C3H9P)2] = 0.046                           wR(F                           2) = 0.126                           S = 1.02                           5010 reflections280 parametersH-atom parameters constrainedmax = 0.77 e Å−3                        Δρmin = −0.84 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536811022288/pk2321Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anions are completed by crystallographic inversion symmetry associated with the central PtII ion. The PtII ion is doubly S,S′-chelated by two symmetry-related phenylsulfonyldithiocarbimate ligands, forming a slightly distorted square-planar configuration. Besides the electrostatic attraction between oppositely charged ions in the crystal packing, intramolecular C—H⋯O and several intermolecular C—H⋯O, C—H⋯N and O—H⋯O hydrogen-bonding interactions between the cations, anions and water molecules are observed.The asymmetric unit of the title compound, (C DOI: 10.1107/S1600536810027364/wm2374Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two CuII atoms are separated by 2.6850 (7) Å, and together with the four formate ligands they form a paddle-wheel unit. The hexamine ligand uses only two of its four N atoms to link Cu2 cluster units, affording a zigzag chain running along the b-axis direction. The hexamine ligand lies on a mirror plane.In the title polymeric compound, [Cu DOI: 10.1107/S160053681303184X/ng5345Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S160053681303184X/ng5345Isup3.molSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Extensive O—H⋯O hydrogen bonding connects the molecules into a three-dimensional supramolecular structure.In the centrosymmetric binuclear title compound, [Ni DOI: 10.1107/S1600536810049718/ds2071Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The four Cd—X  bond lengths are in the range 2.166 (4)–2.513 (4) Å.In the crystal structure of the title compound, [Cd(C DOI: 10.1107/S1600536812001079/nc2262Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pyridyl ring is twisted by 9.4 (2)° with respect to the triazole ring, which is oriented at approximately right angles [84.66 (8)°] with respect to the phenyl ring.In the title complex, [CuCl DOI: 10.1107/S160053681103296X/pv2432Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, six ferrocenylphosphonic acid molecules are connected by 12 strong intermolecular O—H⋯O hydrogen bonds, leading to the formation of a highly distorted octahedral cage. The volume of the octahedral cage is about 270 Å3.In the title compound, [Fe(C DOI: 10.1107/S1600536811027206/hy2442Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The structure packs through C—H⋯Br interactions, forming a hydrogen-bonded ladder. There are also strong hydrogen-bonding interactions between two of the O atoms of the β-diketonate ligands and two H atoms on the pyridine ring of the Schiff base ligand.The title compound, [Ni(C DOI: 10.1107/S1600536811005599/zb2010Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


There is an intramolecular O—H⋯O hydrogen bond involving the oxime units of the two ligands. In the crystal, a three-dimensional supramolecular architecture is formed by O—H⋯O and O—H⋯N hydrogen bonds.In the title complex, [Ni(C DOI: 10.1107/S1600536812024622/su2441Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CuI atom is coordinated by two N atoms from a 2,2′-bipyridine ligand and two P atoms from an N,N,N′,N′-tetrakis[(diphenylphosphanyl)methyl]benzene-1,4-diamine ligand in a distorted tetrahedral geometry. In the crystal, intermolecular C—H⋯F hydrogen bonds link the ions into layers parallel to [In the title compound, [Cu DOI: 10.1107/S1600536811029333/rz2624Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each molecule has essentially the same feature of non-coplanar aromatic rings whereby the two 4-isopropoxybenzoyl groups are twisted in a perpendicular manner to the naphthalene ring and oriented in the same direction (syn-orientation). The benzene rings of the aroyl groups make dihedral angles of 16.13 (7) and 25.31 (7)° in the two molecules. These benzene rings make dihedral angles of 88.38 (8) and 75.32 (7)° with the naphthalene ring system in one molecule, and 89.71 (7) and 82.11 (7)° in the other. In the crystal, molecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network. In one independent molecule, the 2-propyl groups of both isopropoxy groups are disordered over two positions with site occupancies of 0.512 (3) and 0.488 (3).The title compound, C DOI: Click here for additional data file.10.1107/S1600536813004959/su2564Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813004959/su2564Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In (Ia), double N               1:N               2-bridging admt ligands connect two ZnII atoms, forming a dimer with a Zn2(admt)2 six-membered metallacycle located on a crystallographic inversion center. In (Ib), the admt ligands exhibit monodentate N               1-coordination modes. Weak N—H⋯N, N—H⋯S and C—H⋯S hydrogen bonds play an important role in the intermolecular packing. The S and C atoms of two thiocyanato ligands are disordered over two sets of sites in ratios of 0.57 (3):0.43 (3) and 0.63 (3):0.37 (3), respectively.In the crystal structure of the title 1:2 adduct, [Zn DOI: 10.1107/S1600536811027887/zq2110Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The distorted six-coordination is completed by two tin-bound methyl C atoms. The C2N2O2 donor set defines a skewed trapezoidal–bipyramidal geometry. Intermolecular π–π interactions between the pyrazine rings [centroid–centroid distance = 3.8112 (13) Å] are observed.In the title compound, [Sn(CH DOI: Click here for additional data file.10.1107/S160053681204295X/hy2594Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


It exhibits a distorted tetrahedral coordination environment defined by two S atoms of two tetramethylthiourea (tmtu) ligands and two bromide ions. The crystal structure is consolidated by C—H⋯N and C—H⋯S hydrogen bonds.In the title compound, [CdBr DOI: 10.1107/S1600536810028102/wm2371Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The carbonyl O atoms of two of the four acetate groups in the molecule are disordered over two sites with occupancy ratios of 0.59 (4):0.41 (4) and 0.57 (6):0.43 (6). Crystal packing is effected via intermolecular O—H⋯O hydrogen bonds, which link the tetraacetate molecules into tapes along the c axis.The title compound, C DOI: 10.1107/S1600536810044314/pb2046Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII ion lies on an inversion centre and displays a slightly distorted NiN4 square-planar chelation arrangement with four N atoms from the Me6[14]dieneN4 macrocycle. Two S atoms from symmetry-related anions are located in pseudo-axial positions with respect to the NiII ion, with Ni⋯S distances of 3.2991 (7) Å. Intermolecular N—H⋯S and C—H⋯S hydrogen bonds link the complex cation and pair of anions into a 1:2 type salt.The title salt, [Ni(C DOI: 10.1107/S1600536810049615/pv2360Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, intermolecular N—H⋯O and N—H⋯Cl hydrogen bonds link the cations and anions into a three-dimensional framework.In the title compound, (C DOI: 10.1107/S1600536811015546/ci5184Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The complex consists of two six-membered trinuclear Cu3S3I3 cores that combine through triply bridging Metu, forming a hexanuclear core which has -3 symmetry. The CuII atom is coordinated by three S atoms of Metu and one iodide ion in a distorted tetrahedral geometry. The crystal structure is stabilized by N—H⋯I hydrogen bonds and cuprophilic interactions [Cu⋯Cu = 3.0264 (9) Å].The title compound, [Cu DOI: Click here for additional data file.10.1107/S1600536812043437/rz5016Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The ligand shows a non-planar configuration, in which the dihedral angles between the two terminal pyridine rings and the linking benzene ring are 7.86 (12) and 70.74 (11)°. The flexible ligand coordinates to the ZnII ions, generating an infinite chain propagating along [001].In the title compound, [ZnCl DOI: 10.1107/S1600536811035963/fj2447Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anion is composed of a bidentate coordinated 3,4,5-trioxocyclopent-1-ene-1,2-dithiolate (dtcroc) group forming a distorted tetrahedral configuration around the CdII ion. The dihedral angle between the least-squares planes of the ten-atom sulfur-substituted croconate groups in the anion is 84.10 (8)°. The crystal packing is stabilized by weak C—H⋯O and C—H⋯S cation–anion hydrogen-bond interactions. In each of the two cations one butyl group is disordered over  two positions in the ratios 0.589 (11):0.411 (11) and 0.796 (12):0.204 (12).The title compound, (C DOI: 10.1107/S1600536810049913/jj2066Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title complex, [Mn(NCS)2(C14H13NO2)2], lies on a center of inversion in a MnO4N2 octahedral geometry. The Schiff base is present in its zwitterionic form and is O,O′-chelated to the metal atom. The imino N atom is protonated and is involved in an intramolecular hydrogen bond with the phenolate O atom.The Mn DOI: 10.1107/S1600536811009330/ng5130Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the two phenyl rings is 32.83 (15)°. The protonated 1,1′-[bis(methylene)]di-1H-imidazol-3-ium cations, showing a cis conformation, link the [HgCl4]2− anions into an R               4               4(42) motif via N—H⋯Cl hydrogen bonds.In the title compound, (C DOI: 10.1107/S1600536811047374/hy2485Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination geometry is defined by three N-atom donors from the tridentate 2-(pyridin-2-yl)-N-(pyridin-2-ylmethylidene)ethanamine ligand and two terminal Cl atoms. Although the H atoms of the lattice water molecule were not located, O⋯O distances of 3.103 (7) Å and O⋯Cl distances of 3.240 (3) and 3.482 (4) Å suggest that hydrogen bonding is responsible for the stabilization of the crystal packing.In the title complex, [MnCl DOI: 10.1107/S1600536812037877/fk2065Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


An intramolecular N—H⋯O hydrogen bond occurs. The hydroxy group is hydrogen bonded to the double-bond S atom of an inversion-related molecule, generating a hydrogen-bonded dimer in the crystal structure.In the title compound, C DOI: 10.1107/S1600536811012736/xu5185Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bis(diphenylphosphanyl)methane ligand bridges two Re atoms. Neglecting the Re—Re interactions, each Re atom is in a slightly distorted octahedral coordination environment. The dichloromethane solvent molecule is disordered over two sets of sites with fixed occupancies of 0.6 and 0.4.In the title compound, [Re For rel al. 1993. For the al. 1993.       3H3(C25H22P2)(CO)10]·CH2Cl2                         = 0.032                           wR(F                           2) = 0.081                           S = 1.06                           8540 reflections472 parameters42 restraintsH-atom parameters constrainedmax = 3.82 e Å−3                        Δρmin = −2.54 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811049312/lh5374Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811049312/lh5374Isup3.cdx            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


With respect to the two N atoms, the chloride ion and the centroid of the Cp* ring, the tantalum coordination geometry is approximately tetrahedral. The lithium cation is bonded to both the 2-tert-butylphenylimide dianions and also a diethyl ether molecule, in an approximate trigonal planar arrangement. The Ta⋯Li separation is 2.681 (15) Å. In the crystal, a weak C—H⋯Cl interaction links the molecules. When compared to the 2,6-diisopropylphenylimide analogue (‘the Wigley derivative’) of the title compound, the two structures are conformationally matched with an overall r.m.s. difference of 0.461Å.In the title compound, [LiTa(C DOI: 10.1107/S1600536811015650/hb5832Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the components are linked by O—H⋯O and O—H⋯Br hydrogen bonds.In the title hydrated molecular salt, [Mg(H DOI: 10.1107/S1600536810053717/hb5780Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each PrIII ion is nine-coordinated by one 1,10-phenanthroline molecule, one bidentate carboxylate group and four bridging carboxylate groups in a distorted PrN2O7 monocapped square-antiprismatic geometry. The title compound is isotypic with its terbium- and dysprosium-containing analogues.In the centrosymmetric binuclear title complex, [Pr DOI: 10.1107/S1600536811034702/hb6378Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


A terminal Br atom and a bidentate chelating 4,7-diphenyl-1,10-phenanthroline ligand complete a square-pyramidal geometry for the CdII atom. In the crystal, C—H⋯Br hydrogen bonds and π–π contacts between the pyridine and phenyl rings [centroid–centroid distances = 3.704 (4) and 3.715 (4) Å] lead to a three-dimensional supramolecular structure.The title compound, [Cd DOI: Click here for additional data file.10.1107/S1600536812045928/hy2601Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, N—H⋯Br hydrogen bonds link the N,N-dimethylanilinium cations and both Br− anions and [SnBr6]2− dianions into a layered arrangement parallel to (001). In the title compound, (C DOI: Click here for additional data file.10.1107/S1600536813012403/nk2205Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813012403/nk2205Isup3.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The orientation of the molecules in the orthorhombic cell shows that the structure can not be described in the space group Pnma, which has the same systematic absence conditions. The long inner-cluster C—C distance of 1.510 (5) Å is typical for {1,2-Me2-closo-1,2-C2B10} derivatives. The asymmetric unit of the title compound, C DOI: 10.1107/S1600536810022440/si2268Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The mid-point of the benzene ring of the ligand lies on a center of inversion. There are no classical hydrogen-bonding interactions present.The heterocylic ligand of the polymeric title compound, [CdI For the synthesis of the ligand, see: Trofimenko 1970.       2(C22H30N4)] = 0.054                           wR(F                           2) = 0.134                           S = 1.18                           2951 reflections137 parametersH-atom parameters constrainedmax = 1.12 e Å−3                        Δρmin = −0.74 e Å−3                        Δρ                                 CrystalClear  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811025797/wm2507Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The N atom of the ammonium cation lies on a twofold rotation axis and the centre of mass of the terephthalate anion is on a centre of inversion. In the crystal, the centrosymmetric terephthalate ions are linked by a very short symmetric O—H⋯O hydrogen bond [O⋯O = 2.4610 (19) Å] into a one-dimensional polymeric chain along [1-12]. The tetramethylammonium cations and terephthalate anions are then connected through a pair of bifurcated acceptor C—H⋯O hydrogen bonds, generating a three-dimensional supramolecular network. The carboxylate groups at both ends of the terephthalate anion are charge-shared with an equal probability of 0.5.The asymmetric unit of the title salt, C DOI: 10.1107/S1600536812039487/bg2478Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812039487/bg2478Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The resulting cationic complex, the 3-methylbenzoate anion and the hydrate water molecule are interconnected by N—H⋯O and O—H⋯O hydrogen bonds.In the title compound, [Pd(C DOI: 10.1107/S1600536810028370/bt5291Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The three phenyl rings make dihedral angles of 38.33 (14), 81.26 (15) and 81.28 (14)° with each other. In the crystal, molecules are linked into chains along the b axis by intermolecular C—H⋯Cl hydrogen bonds.In the title compound, [AuCl(C DOI: 10.1107/S1600536810045071/is2625Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The six-membered chelate ring is essentially planar (r.m.s. deviation = 0.0378 Å) and forms a dihedral angle of 31.67 (11)° with the phenyl ring.In the title complex molecule, [Rh(C DOI: 10.1107/S160053681002667X/gk2290Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure exhibits a three-dimensional supramolecular structure composed of alternate Zn(C8H3O4Cl)(C12H12N2) and Zn(C8H3O4Cl)(C12H12N2)(H2O) chains, which are linked together by face-to-face π–π interactions [shortest centroid–centroid distances of 3.661 (4) and 3.6901 (3) Å], O—H⋯O and C—H⋯O hydrogen bonds.In the title compound, {[Zn(C DOI: 10.1107/S1600536812014006/zq2156Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal structure is based on hydrocarbon (dodecyl sulfate) layers which sandwich the CaII ions. Within the layers, the hydrocarbon zigzag chains are parallel to one another and interact via van der Waals forces.In the title compound [Ca(C DOI: 10.1107/S1600536810020659/lh5055Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Within the hydrogensulfate ion, the S—O(H) bond is the longest of the S—O bonds. The dihedral angle between the central and terminal ring of the cation is 78.6 (2)°. In the crystal, the cation, anion and water molecule interact by O—H⋯O and N—H⋯O hydrogen bonds, generating a three-dimensional network.The cation of the title salt, C DOI: 10.1107/S1600536810047999/si2312Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The compound has crystallographic mirror symmetry with both the cation and the tetrahedral anion located across a mirror plane. The cation and anion are linked by a C—H⋯O hydrogen bond.The title compound, (C DOI: 10.1107/S1600536811050677/ez2273Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811050677/ez2273Isup3.cdx            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


All of the CuII atoms in the trinuclear centrosymmetric title complex are six-coordinated in a distorted octahedral geometry with N2O4 and N4O2 environments for the outer and central CuII atoms, respectively. Various interactions, including numerous O—H⋯O and C—H⋯O hydrogen bonds and C—O⋯π stacking of the pyridine and carboxylate groups [O⋯centroid distances = 3.669 (2) and 3.668 (2) Å] are observed in the crystal structure. The title compound, [Cu DOI: 10.1107/S1600536812022039/qm2066Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Zn2+ cation is coordinated in a quite regular tetrahedral geometry by O atoms from three phosphate groups and a tertiary N atom from the triazole ring. Each phosphate anion is connected to three ZnII cations, leading to a series of corrugated organic–inorganic layers parallel to the ac plane. The overall structure involves stacking of complex hybrid organic–inorganic layers along the b axis. Cohesion in the crystal is ensured by an infinite three-dimensional network of N—H⋯O and O—H⋯O hydrogen bonds between the phosphate groups and the triazole ligands.The asymmetric unit of the title compound, [Zn(HPO DOI: Click here for additional data file.10.1107/S1600536812044182/sj5276Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Weak C—H⋯N and C—H⋯S hydrogen bonds between the 1-ethyl-4,4′-bipyridin-1-ium cations and mnt anions and weak π–π interactions between the pyridine rings of the cations [centroid–centroid distances = 3.808 (3) and 3.972 (3) Å] lead to a two-dimensional network parallel to (010).In the anion of the title compound, (C DOI: 10.1107/S1600536813015493/hy2630Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Important geometrical parameters include Au—P = 2.2321 (13) Å, Au—Cl = 2.2820 (13) Å and P—Au—Cl = 176.49 (5)°. The furan ring is disordered over two positions in a 0.51 (2):0.49 (2) ratio.In the title complex, [AuCl(C DOI: Click here for additional data file.10.1107/S1600536812050404/yk2081Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pyridine and tetrazole rings are nearly coplanar, forming a dihedral angle of 4.63 (3)°. The complex cations, zwitterionic organic anions, Cl− anions and uncoordinated water molecules are connected by O—H⋯O, O—H⋯N and O—H⋯Cl hydrogen bonds, leading to the formation of a three-dimensional network.In the title compound, [Mg(H DOI: 10.1107/S160053681105032X/hy2489Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination around the RuII atom can thus be considered as octahedral with slight trigonal distortion.In the title complex, [RuCl DOI: 10.1107/S1600536811035379/im2311Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The naphthalene-1,5-disulfonate dianion, which lies on a center of inversion, is connected to four PbII atoms. The bridging modes of the monoanion and dianion give rise to a three-dimensional coordination polymer. The PbII atom is eight-coordinate in the form of an undefined coordination polyhedron.In the polymeric title complex, [Pb DOI: 10.1107/S160053681201834X/xu5522Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Weak C—H⋯N interactions contribute to the crystal packing stability.The structure of the title compound, [Mn(NCS) DOI: 10.1107/S1600536811051282/hg5141Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811051282/hg5141Isup3.cdx            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Two hydrogen bonds stabilize the Lewis acid/base pair of the nitronate and the guanidinium moiety with N⋯O distances of 2.772 (3) and 2.732 (3) Å. Both hydrogen atoms are more closely bound to the guanidinium [N—H distances of 0.83 (3) and 0.93 (3) Å] than to the nitronate moiety. The nitronate is double-bonded to the respective carbon with an N=C bond length of 1.316 (3) Å.The title compound, C DOI: 10.1107/S1600536811033927/nk2105Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811033927/nk2105Isup3.mol            Supplementary material file. DOI: 10.1107/S1600536811033927/nk2105Isup4.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The angles between the mean planes of the pyrrolo-indole ring and the phenylsulfonyl and p-toluenesulfonyl rings are 73.7 (6) and 80.6 (0)°, respectively. The dihedral angle between the mean planes of the two benzene rings is 78.7 (4)°. In the crystal, both classical N—H⋯O and non-classical C—H⋯O intermolecular hydrogen-bonding interactions are observed, as well as weak π–π interactions [centroid–centroid distances = 3.6258 (8) and 3.9298 (8) Å], which contribute to the stability of the packing.The title compound, C DOI: 10.1107/S1600536810039425/fl2319Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two Cp rings of the [3]ferrocenophane moiety are aligned at a dihedral angle of 8.9 (4)° arising from the strain of the propane-1,3-diyl bridge linking the two Cp rings. [One methylene group is disordered over two positions with a site-occupation factor of 0.552 (18) for the major occupied site.] The dihedral angles between the Cp rings at the two Zr atoms are 50.0 (3) and 51.7 (3)°. The bonding Zr⋯H distances are in the range 1.89 (7)–2.14 (7) Å. As the two Cp rings of the ferrocene unit are connected by an ansa bridge, the two Zr atoms approach each other at 6.485 (1) Å. The crystal packing features C—H⋯Cl interactions.The title compound, [FeZr DOI: 10.1107/S1600536813023933/ng5341Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The coordination of one Al atom includes three methyl-C atoms and the O atom from the ligand, whereas the second Al atom is surrounded by the O atom and one N atom from the ligand as well as by two methyl-C atoms. In the ligand, the dihedral angle between the two phenyl rings in the 9,10-dihydrophenanthren unit is 20.64 (12)°.The two Al atoms in the title compound, [Al DOI: 10.1107/S1600536811036312/wm2522Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Two of the three triazol groups in each ttmb ligand link the ZnII atoms, forming a looped-chain structure along [0-11]. The lattice water molecule shows half-occupancy due to disorder around an inversion centre.In the title complex, {[Zn(NCS) DOI: 10.1107/S1600536812039256/ds2211Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The ErIII ion is eight-coordinated by four O atoms from bridging L               2−, one O atom from HL               −, one O atom from the coordinated water and two N atoms from a phen ligand. Extensive O—H⋯O hydrogen-bonding interactions result in the formation of chains which are further linked into a layer-like network by π–π stacking interactions centroid–centroid distance = 3.611 (3) Å] between adjacent phen ligands belonging to neighbouring chains. The carboxy group of the HL               − ligand is equally disordered over two positions.The asymmetric unit of the binuclear centrosymmetric title compound, [Er DOI: 10.1107/S1600536811023075/jh2296Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of two crystallographically independent formula units. The [Li(NH3)4]+ cations are close to regular LiN4 tetrahedra. The anions contain LiSN3 tetrahedra; the S—S—S bond angles are 110.43 (5) and 109.53 (5)°. In the crystal, the components are linked by multiple N—H⋯S hydrogen bonds. A weak N—H⋯N hydrogen bond is also present.The title compound, [Li(NH DOI: Click here for additional data file.10.1107/S1600536812043863/hb6966Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, the components are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds and weak aromatic π–π stacking [shortest centroid–centroid separation = 3.778 (2) Å] interactions. (001) layers of alternating organic cations and complex inorganic anions are apparent.In the title compound, (C DOI: 10.1107/S1600536814002530/hb7194Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The asymmetric unit contains two crystallographically independent bismuth metal atoms, one of which lies on an inversion centre and the other on a twofold axis. In the crystal, the polymeric chains and cations are linked by N—H⋯Cl hydrogen bonds, forming undulating layers parallel to (110).The title organic-inorganic hybrid compound, {(C DOI: 10.1107/S1600536813018102/rz5076Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The 3,4-dihydroxybenzoate anion is approximately planar, with a maximum deviation of 0.083 (2) Å.In the structure of the title compound, C DOI: 10.1107/S1600536810046441/zl2325Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure is composed of infinite double MoFeO11 chains along the b-axis direction linked by corner-sharing to MoO4 tetrahedra so as to form Fe2Mo3O19 ribbons. The cohesion between ribbons via mixed Mo—O—Fe bridges leads to layers arranged parallel to the bc plane. Adjacent layers are linked by corners shared between MoO4 tetrahedra of one layer and FeO6 octahedra of the other layer. The Na+ and Li+ ions partially occupy the same general position, with a site-occupancy ratio of 0.631 (9):0.369 (1). A comparison is made with AFe(MoO4)2  structures.The title compound, lithium/sodium iron(III) bis[orthomolybdate(VI)], was obtained by a solid-state reaction. The main structure units are an FeO DOI: 10.1107/S1600536814000646/vn2079Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


Each CoII atom is coordinated by four O atoms in a distorted square-planar arrangement while the N atoms are located in apical positions. The dihedral angles between the rings comprising each of the 4,4′-bipyridyl ligands are 25.2 (2) and 22.8 (2)°. In the crystal, the three-dimensional network is assembled by O—H⋯O and C—H⋯O hydrogen bonds.In the title compound, [Co DOI: 10.1107/S1600536813033357/mw2119Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The title compound is isotypic with Co3TiO2(BO3)2. In contrast to the previous refinement of warwickite  into a framework structure by sharing common edges. The B atoms are located in the triangular prismatic tunnels of the framework.Single crystals of warwickite, trimagnesium titanium(IV) dioxide bis(borate), Mgraki 1974. Am. Min DOI: 10.1107/S1600536811002157/wm2443Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The structure is isotypic with [CdBr2(C4H5N3O)2] . There are two interligand N—H⋯Br hydrogen bonds, generating two hydrogen-bonded rings stabilizing the coordination sphere. The complex aggregates, forming supramolecular chains, sheets and staircases through N—H⋯O and N—H⋯Br hydrogen bonding and π–π stacking interactions [centroid–centroid distance = 3.616 (2) Å].In the title complex, [ZnBr DOI: 10.1107/S1600536810049305/hg2756Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯O, N—H⋯O and N—H⋯Cl hydrogen bonds link the complex cations and nitrate anions into a three-dimensional network. π–π interactions between the thiazole and imidazole rings and between the thiazole and benzene rings are observed [centroid–centroid distances = 3.592 (3) and 3.735 (3) Å].In the title compound, [NiCl(C DOI: 10.1107/S1600536812029728/hy2553Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The central Cl atom of the Ba6Cl9 cluster is located on a threefold inversion axis and is coordinated octahedrally to six barium cations. In the crystal, the clusters are arranged in rows, which are interconnected by the DMSO molecules, forming a three-dimensional network.The title compound, [BaCl DOI: Click here for additional data file.10.1107/S160053681204069X/hg5254Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The six-coordinate metal atom displays a distorted octahedral geometry.In the crystal structure of the title compound, [Ir(C DOI: 10.1107/S1600536811034222/si2371Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit contains two crystallographically independent molecules. In each one, the RuII atom is six-coordinated in a distorted octahedral geometry by five N atoms from an htpb ligand, an azide ligand and a benzonitrile ligand and one P atom from a triphenylphosphine (tpp) ligand. The azide group is almost linear and is coordinated to Ru with an average Ru—N—N angle of 124.9 (3)°.Facile ligand substitution is observed when the ruthenium–azide complex, [RuN DOI: 10.1107/S1600536810021513/hy2311Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the CN2 and AlC2 planes is 85.37 (2)°. The two N atoms of the guanidinato ligand exhibit an almost uniform affinity to the metal atom.In the crystal structure of the title complex, [Al(CH DOI: 10.1107/S1600536810046787/jh2223Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the planes of the pyrazlole rings in the asymmetric unit is 74.4 (3)°. The hexafluoridosilicate dianion acts as a bridging ligand, connecting the CuII atoms into a [1-10] chain. The Cu and Si atoms lie on special positions with 2/m site symmetry. In the crystal, intrachain N—H⋯F hydrogen bonds occur and weak C—H⋯F interactions link the chains.In the title one-dimensional coordination polymer, [Cu(SiF DOI: 10.1107/S1600536812009531/hb6651Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


DOI: 10.1107/S1600536813019570/lr2111Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CoIII atom is coordinated by a methyl group, an N-bonded pyridine and two N,N′-bidentate dimethylglyoximate ligands in a distorted octahedral geometry. The glyoximate ligands exhibit intramolecular O—H⋯O hydrogen bonds, which is very common in cobaloxime derivatives.The title compound, [Co(C DOI: 10.1107/S1600536812001092/fk2049Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, classical N—H⋯N(O) and O—H⋯N(O) hydrogen bonds connect all the isolated components together to yield a three-dimensional structure.In the title compound, [Co(C For app al. 2009; Schott  al. 2011.8H6N3)2(C2H8N2)]NO3·H2O = 0.037wR(F2) = 0.110S = 1.053714 reflections289 parameters?max = 0.32 e Å−3Δρmin = −0.42 e Å−3ΔρSMART  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812032692/cv5321Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the molecule, the dihedral angle between the planes of the two benzene rings is 65.8 (4)° which compares with 64.7 (7)° in DDT.In the structure of the title compound, C DOI: 10.1107/S1600536812032254/su2477Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812032254/su2477Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CoII ion, situated on a twofold rotation axis, forms a complex with the crown-4 moiety of the 3,3′-[bis(methylene)]dibenzoate anion. The distorted octahedral coordination sphere of the CoII ion is completed by two carboxylate O atoms from two bridging intra-chain ligands. Metallomacrocyclic rings of 16 atoms are present, with each ring containing two CoII ions and 14 atoms from the bridging ligands. These units repeat as infinite zigzag chains along [101].The title compound, [Co(C DOI: 10.1107/S1600536813032832/gg2131Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813032832/gg2131Isup3.cdxSupporting information file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The ZnII ion is coordinated in a distorted tetrahedral environment by two N atoms from the chelating 2,9-dimethyl-1,10-phenanthroline ligand and two bromide ions. There is intermolecular π–π stacking between adjacent phenanthroline units, with centroid–centroid distances of 3.594 (3) and 3.652 (3) Å.The reaction of equimolar amounts of zinc bromide and 2,9-dimethyl-1,10-phenanthroline in dry methanol provided the title compound, [ZnBr DOI: 10.1107/S1600536812022738/bt5921Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The metal atom is surrounded by the two different neutral ligands dimethyl sulfoxide (DMSO) and water, each coordinating through the O atom. The anionic saccharinate  ligand coordinates through the N atom. Each of the three similar ligand pairs is in a trans configuration with respect to each other. The Cd atom lies on a crystallographic center of symmetry. The DMSO ligand coordinates through the lone pair of electrons on the O atom, as can be seen from the Cd—O—S bond angle of 123.96 (9)°.The title compound, [Cd(C DOI: 10.1107/S1600536811044497/ff2035Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The structure contains voids of 113 (19) Å3, but no solvent molecule could reasonably be located there.The crystal structure of the title salt, [Sn(C DOI: 10.1107/S1600536810039450/xu5034Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each CuI cation is four-coordinated by two P atoms of a 1,3-bis(diphenylphosphanyl)propane molecule and two N atoms of a 1,10-phenanthroline ligand, with a coordination geometry that can be considered as distorted tetrahedral. The crystal studied was twinned with a twin ratio of 0.786 (2):0.214 (2).The title compound, [Cu(C DOI: 10.1107/S160053681104606X/lr2032Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anion is an eight-coordinate complex with a square-antiprismatic geometry around the BiIII atom. In the crystal, extensive O—H⋯O and N—H⋯O hydrogen bonds, as well as ion pairing, C=O⋯π interactions [O⋯centroid distance = 3.583 (5) Å], π–π stacking [centroid–centroid distance = 3.864 (3) Å], and C—H⋯π and C—H⋯O interactions, play an important role in the formation and stabilization of the three-dimensional supramolecular structure.The asymmetric unit of the ionic title compound, (C DOI: 10.1107/S160053681202630X/su2401Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


One of the carboxylate groups bridges adjacent Ca2+ ions, forming a polymeric ribbon structure parallel to [010]. In the crystal, the benzoate anions and water molecule interact by way of inter- and intramolecular O—H⋯O hydrogen bonds.In title compound, [Ca(C DOI: 10.1107/S1600536811013493/bv2180Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CeIII ion is 11-coordinated: three nitrate radical anions coordinate to the CeIII ion through O atoms, two HL ligands chelate the CeIII ion through the O atoms of the phenolate and methoxy groups, and one methanol molecule coordinates to CeIII ion through its O atom. The O atom of one nitrate anion is disordered over two sites of equal occupancy. The protonated imine N atoms are involved in intramolecular hydrogen bonds with the phenoxide groups. C—H⋯O interactions are also observed.The asymmetric unit of title compound, [Ce(NO DOI: 10.1107/S1600536810026139/pv2292Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination at the N atom is slightly pyramidal, as indicated by the angular sum around it of 352.6°. The amide group is inclined at 17.86 (9) and 27.27 (11)° with respect to the aromatic rings. In the crystal, molecules are linked by one C—H⋯O hydrogen bond and one C—H⋯π interaction into a two-dimensional framework parallel to the b axis.In the title compound, [Fe(C DOI: 10.1107/S1600536811013754/im2277Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Both amine N atoms are protonated. The Cu—Br distances in the tetrahedral anion are in the range 2.3809 (11)–2.4131 (11) Å. In the crystal, moderately strong and weak intermolecular N—H⋯Br hydrogen bonds link the anion and cation units into an infinite two-dimensional network parallel to the ab plane.The title compound, (C DOI: 10.1107/S1600536811024184/vn2014Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII atom is coordinated by three O and one N atom from one 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenolate ligand and two bridging trimethylsilanolate anions in a distorted tetrahedral geometry. The dihedral angle between the benzotriazole ring system and the benzene ring is 19.83 (5)°. The tert-pentyl groups are disordered over two orientations with refined site-occupancy ratios of 0.858 (4):0.142 (4) and 0.665 (6):0.335 (6).The binuclear title complex, [Zn DOI: 10.1107/S1600536811054134/rz2685Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The BiIII ion is coordinated in a distorted tricapped trigonal-prismatic geometry, defined by two N atoms of the bipy ligand, four O atoms of two HBTC2− anions, two O atoms of a nitrate anion and one O atom of a dimethyl sulfoxide ligand. The crystal packing is stabilized by O—H⋯O and C—H⋯O hydrogen bonds. The S atom of the non-coordinating dimethyl sulfoxide molecule is disordered over two sets of sites with refined site-occupancies of 0.430 (19) and 0.570 (19).The polymeric title compound, {[Bi(C DOI: 10.1107/S1600536811005745/bt5453Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination polyhedron of the Cu atom is an elongated octahedron distorted by Jahn–Teller effects. Intermolecular O—H⋯O, O—H⋯N, N—H⋯O and N—H⋯N hydrogen-bonding interactions link these units into a three-dimensional supramolecular architecture.A pair of linear cyanamide (NCNH DOI: 10.1107/S1600536811032399/pk2338Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CoII cation is coordinated by two N atoms from two 4,4′-bipyridine ligands and four water molecules in a distorted octahedral geometry. The 4,4′-bipyridine ligands bridge Co cations, forming a polymeric chain running along the b axis. The two pyridine rings of the 4,4′-biyridine are twisted to each other by a dihedral angle of 8.95 (9)°. Extensive O—H⋯O hydrogen bonding network is present in the crystal structure.The crystal structure of the title compound, {[Co(C DOI: 10.1107/S1600536811023816/xu5203Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


N—H⋯O hydrogen bonds link the diimidazolium cations and the polyoxidoanions into a chain structure along [100]. π–π interactions between the imidazole rings and between the imidazole and benzene rings  connect the chains.In the title compound, (C DOI: 10.1107/S1600536811053050/hy2492Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


An intramolecular C—H⋯O hydrogen bond occurs. The crystal structure is stabilized by C—H⋯Br hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distances = 3.582 (5) and 3.582 (5) Å].In the title compound, [CdBr DOI: 10.1107/S1600536812033168/hy2573Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The charge compensation is ensured by Li+ cations sharing a tetrahedral site with Co2+ ions . The anionic unit is formed by two octahedra and three tetrahedra linked only by corners. The CoM1M2As2O19 units associate to an open three-dimensional framework containing tunnels propagating along the a-axis direction. One Na+ cation is located in the periphery of the tunnels while the other two are situated in the centres: all Na+ cations exhibit half-occupancy. The structure of the studied material is compared with those of various related minerals reported in the literature.The title compound, tetrasodium lithium cobalt aluminium hexa(orthoarsenate), was synthesized by a solid state reaction route. In the crystal structure, Co DOI: 10.1107/S1600536813025233/vn2076Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The metal atom is in a distorted tetrahedral coordination environment with the two S atoms from two thiourea ligands and two O atoms from two acetate anions as the coordinating atoms. All H atoms of the thiourea ligands are involved in N—H⋯O and N—H⋯S hydrogen bonds, leading to a three-dimensional network.The title compound, [Co(CH II compound, see: Cavalca et al. 2(CH4N2S)2] = 0.016wR(F2) = 0.041S = 1.043087 reflections190 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.35 e Å−3Δρmin = −0.19 e Å−3ΔρAPEX2  I, global. DOI: 10.1107/S1600536814002074/sj5387Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The butyltriethylammonium cations interact with the tetrahedral [FeCl4]− anion through weak C—H⋯Cl interactions, forming a three-dimensional network.In the title compound, (C DOI: 10.1107/S1600536812017047/ez2288Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, molecules are linked by intermolecular C—H⋯O hydrogen bonds into chains parallel to the b axis.In the title compound, C DOI: 10.1107/S1600536811018332/rz2596Isup2.hkl            Structure factors: contains datablocks I. DOI: 10.1107/S1600536811018332/rz2596Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In this study, single-crystal X-ray diffraction data are used to determine the structure of pirquitasite from a twinned crystal from the type locality, the Pirquitas deposit, Jujuy Province, Argentina, with anisotropic displacement parameters for all atoms, and a measured composition of (Ag1.87Cu0.13)(Zn0.61Fe0.36Cd0.03)SnS4. One Ag atom is located on Wyckoff site Wyckoff 2a (symmetry -4..), the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c (-4..), the  site on 2d (-4..), Sn on 2b (-4..), and S on general site 8g. This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite is I-4, rather than I-42m as previously suggested. The structure was refined under consideration of twinning by inversion [twin ratio of the components 0.91 (6):0.09 (6)].Pirquitasite, ideally Ag DOI: Click here for additional data file.10.1107/S1600536813001013/br2219Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The presence of a methyl substituent in the para position of the aniline group does not alter the crystal packing compared to that of 3-anilino-1-ferrocenylpropan-1-one . The molecules are connected into centrosymmetric dimers via N—H⋯O hydrogen bonds. In addition, C—H⋯O and C—H⋯N contacts stabilize the crystal packing.In the title ferrocene derivative, [Fe(C al. 2012. Acta Cr DOI: 10.1107/S1600536812003509/bt5791Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The RuII atom shows the typical piano-stool motif for arene coordination. The counter-charge is provided by a hexafluoridophosphate anion and the asymmetric unit is completed by an acetone molecule of crystallization. The components of the structure are connected into a three-dimensional architecture by C—H⋯O/F/Cl interactions.In the title compound, [Ru II–arene complexes, see: Bennett & Smith 2Cl2(C16H8N4)](PF6)2·2C3H6O = 0.030wR(F2) = 0.080S = 1.014133 reflections302 parametersH-atom parameters constrainedmax = 1.17 e Å−3Δρmin = −0.67 e Å−3ΔρX-AREA  global, I. DOI: 10.1107/S160053681400035X/tk5277Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The cyclohexyl group is disordered over two orientations with site-occupancy factors of 0.600 (14) and 0.400 (14).In the title compound, [Bi(C DOI: 10.1107/S1600536811002510/lx2186Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Weak intermolecular C—H⋯O hydrogen bonds link cations and anions into a three-dimensional structure.The asymmetric part of the title compound, (C DOI: 10.1107/S1600536811043091/cv5168Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811043091/cv5168Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of one NiII ion located on an inversion center, as well as one pyridine ligand, one nitrate anion and two water molecules in general positions. In the crystal structure, the discrete complex cations and nitrate anions are connected by O—H⋯O and C—H⋯O hydrogen bonds.In the title compound, [Ni(C DOI: 10.1107/S1600536810021653/hy2315Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


DOI: 10.1107/S1600536810023378/rk2207Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The AlIII atoms of the two crystallographically independent cations each lie on an inversion center, and the [AlBr4]− anions are on general positions. At 123 K, the structure exhibits disorder in two of the Br atoms of the [AlBr4]− ion, with a ratio occupancy of 0.733 (6): 0.267 (3). In the crystal, there is possible weak hydrogen bonding between some methyl groups and Br atoms. The interactions link the moieties in a three-dimensional array.The title compound, [Al(C DOI: 10.1107/S1600536814002554/bh2490Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


In the crystal, the btec half-molecules are completed by crystallographic inversion symmetry. GdO9 and KO8 polyhedra are connected, forming layers in the ab plane, which are further interconnected by μ8- or μ12-bridging btec ligands, forming a three-dimensional structure.In the title compound, [KGd(C DOI: 10.1107/S1600536811016254/si2351Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The mean planes of the CuN2C3 metallocyclic rings form a dihedral angle of 72.73 (6)°. In the L ligands, the pyrrole rings are inclined to each other at dihedral angles of 3.03 (7) and 9.83 (7)°. The crystal packing exhibits weak intermolecular C—H⋯π interactions, which form chains in [100].In the title complex, [Cu(C DOI: Click here for additional data file.10.1107/S1600536812040998/cv5335Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The equatorial positions are occupied by two N atoms from two 2,2′-bipyridyl ligands [Fe—N = 2.121 (5) and 2.147 (5) Å] and two Cl atoms [Fe—Cl = 2.220 (2) and 2.2074 (18) Å]. Weak intermolecular C—H⋯O and C—H⋯Cl hydrogen bonds and C—H⋯π interactions consolidate the crystal packing.In the crystal structure of the title compound, [FeCl DOI: 10.1107/S1600536811016035/zq2098Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The molecule lies on a sixfold inversion axis.In the crystal structure of the title compound, [Hf(C DOI: 10.1107/S1600536811014516/ng5148Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


N—H⋯Cl, N—H⋯O and O—H⋯Cl.The crystal structure of the title compound, (C DOI: 10.1107/S1600536811043236/zq2122Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The resulting CdN3O4 coordination polyhedron approximates to a very distorted pentagonal bipramid with one O and one N atom in axial positions. One of the ABTC ligands is bridging to an adjacent metal atom, generating an infinite chain propagating in [100]. A three-dimensional network is constructed from N—H⋯O and N—H⋯N hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid separations = 3.641 (2) and 3.682 (3) Å].In the title coordination polymer, [Cd(C DOI: 10.1107/S160053681201642X/hb6715Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, the components are linked by C—H⋯Cl interactions.In the title solvated complex, [NiCl DOI: 10.1107/S1600536811042759/hb6452Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The average Ca—O, Mn—O and S—O bond lengths are 2.489, 1.915, and 1.472 Å, respectively. There are two distinct hydrogen bonds that stabilize the structural set-up. This work represents the first description of hydrogen bonds in the fleischerite group of minerals.The crystal structure of despujolsite [tricalcium manganese bis(sulfate) hexahydroxide trihydrate], the Ca/Mn member of the fleischerite group, ideally Ca al. 1968. Bull. S DOI: 10.1107/S1600536811030911/wm2518Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The compound was isolated as a by-product from a mixture of [(C5H4SiMe2)2ZrCl2] and Li[AlH4] in Et2O.The title compound, [Zr DOI: 10.1107/S1600536811007094/su2258Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Ag—N and Ag—O distances are in the ranges 2.150 (5)–2.198 (5) and 2.142 (4)–2.702 (5) Å, respectively. A two-dimensional coordination network is formed parallel to (100). The O atom of the disordered solvent water molecule is located on an inversion center.In the title coordination polymer, {[Ag DOI: 10.1107/S1600536811028261/gk2394Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NdIII ion is ten-coordinated by three bis-chelating nitrate groups and four O atoms of the Schiff base ligand. The atoms of one of the nitrato ligands are disordered over two sets of sites, with refined occupancies of 0.567 (13) and 0.433 (17).In the title complex, [CuNd(C DOI: 10.1107/S1600536810040833/lh5135Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The [SnCl6]2− anion exhibits almost perfect octahedral geometry. The 3-azaniumylpyridin-1-ium and chloride ions are connected via medium–strong charge-supported N—H⋯Cl hydrogen bonds, forming undulating layers in the (110) plane. The [SnCl6]2− ions are located between these layers and occupy cavities formed by two facing layer puckers.The asymmetric unit of the title compound, (C DOI: Click here for additional data file.10.1107/S1600536813006806/pk2471Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The SnII atoms are pentacoordinated and have a distorted octahedral Ψ-SnCl3O2 coordination geometry. The O atoms from the dimethyl sulfoxide molecules occupy trans positions, while the Cl atoms exhibit a meridional arrangement.The structure of the title compound, [Sn DOI: 10.1107/S1600536811009895/vn2005Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In both cations, the FeII atom is coordinated by six monodentate imidazole ligands and exhibits a slightly distorted octahedral coordination geometry. The Fe—N distances [2.184 (4)–2.218 (4) Å] point to a high-spin state of the Fe2+ ions. N—H⋯O hydrogen bonds between the ionic components generate a three-dimensional framework containing corrugated channels along [001], which are filled by N—H⋯N hydrogen-bonded imidazole chains.The asymmetric unit of the title compound, [Fe(C For spidwin 2004; Lemerci al. 2006. For the al. 1996.       3H4N2)6]SO4·2C3H4N2                         = 0.065                           wR(F                           2) = 0.107                           S = 0.85                           10955 reflections829 parametersH-atom parameters constrainedmax = 0.63 e Å−3                        Δρmin = −0.50 e Å−3                        Δρ                                 CrysAlis PRO  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811043169/gk2405Isup3.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each CuI cation is in a distorted tetrahedral coordination environment defined by two iodide anions and two nitrogen atoms from two individual HIPy ligands. Two CuI atoms are connected by two HIPy ligands to form a dimer and these dimers are further bridged through the iodide atoms, leading to a chain structure extending parallel to [100]. Moreover, intermolecular N—H⋯I hydrogen bonds and weak π–π stacking interactions  between pyridyl rings link the chains into a two-dimensional supramolecular network in the ac plane.The title polymeric compound, [Cu N-heterocyclic carboxylic acid ligands, see: Chen & Tong 2] = 0.031                           wR(F                           2) = 0.080                           S = 1.06                           1682 reflections118 parametersH-atom parameters constrainedmax = 0.86 e Å−3                        Δρmin = −0.69 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811033605/zl2401Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each ferrate(−I) anion is in contact with one (18-crown-6)potassium cation via K⋯C contacts to the outer four carbon atoms of the naphthalene ligand . When using the midpoints of the coordinating olefin bonds, the overall geometry of the coordination sphere around iron can be best described as distorted tetrahedral. The naphthalene fold angle between the plane of the iron-coordinating butadiene unit and the plane containing the exo-benzene moiety is 19.2 (1)°.The title salt, [K(C DOI: 10.1107/S160053681203704X/wm2674Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


DOI: 10.1107/S1600536813030286/fj2648Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The metal atoms are connected via the ligands into layers, which are further connected by O—H⋯N and O—H⋯O hydrogen bonding.In the title compound, [Co(C DOI: 10.1107/S1600536810023809/nc2187Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The benzenedicarboxylate dianions bridge the CoII atoms into a tape running along the b axis. C—H⋯O hydrogen bonds are observed in the tape and between the tapes.In the asymmetric unit of the title polymeric compound, [Co(C DOI: 10.1107/S1600536812020028/is5111Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The anion bears two nine-coordinate CeIII ions, each with a distorted tricapped trigonal–prismatic geometry. In the crystal, intermolecular C—H⋯O, N—H⋯O and O—H⋯O hydrogen bonds, as well as π–π interactions with centroid–centroid distances of 3.514 (3) Å connect the various components into a supramolecular structure.The title compound, {(C DOI: 10.1107/S1600536811004995/hy2405Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anions and cations are connected by weak N—H⋯Br and C—H⋯Br hydrogen-bonding interactions.In the crystal structure of the title complex, (C DOI: 10.1107/S1600536810023469/nc2190Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The O—Al—N bite angle of the chelating ligand is 94.14 (9)°. The O—C—C—C—N backbone of the ligand is nearly coplanar (r.m.s. deviation = 0.029 Å) and the Al atom deviates significantly from the mean plane by 0.525 (3) Å. In the crystal, weak intermolecular C—H⋯O interactions are observed.The molecular structure of the title compound, [Al(CH DOI: 10.1107/S1600536812005880/zq2142Isup3.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812005880/zq2142Isup4.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The anion bridges adjacent metal atoms, forming zigzag polymeric chains parallel to [011] and [0In the title coordination polymer, [Sn(CH DOI: 10.1107/S1600536811055176/rz2693Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In L, one –CF3 group is rotationally disordered between two orientations in a 1:1 ratio. The solvent molecule was treated as disordered between two positions related by an inversion center with occupancies fixed at 0.5. The crystal packing exhibits weak intermolecular C—H⋯F contacts.In the title compound, [Pd(CH DOI: 10.1107/S1600536811005277/cv5026Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Bond lengths and angles of the phosphide P atom feature a pyramidal geometry of the donor atom, which forms a single bond with the NiII atom, retaining a stereochemically active lone pair.In the title compound, [Ni(C Cl] = 0.041wR(F2) = 0.108S = 1.0010236 reflections270 parametersH-atom parameters constrainedmax = 1.04 e Å−3Δρmin = −0.46 e Å−3ΔρCrystalClear  used to solve structure: SHELXS97  global, I. DOI: Click here for additional data file.10.1107/S1600536812044947/im2406Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pydc ligands act as bidentate chelating ligands through one carboxylate O atom and the pyridine N atom. Intermolecular N—H⋯O, O—H⋯O and weak C—H⋯O hydrogen bonds stabilize the crystal structure.In the title compound, (C DOI: 10.1107/S1600536811008452/hy2411Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ligands link the CdII ions into a zigzag chain extending along [0In the title compound, {[CdBr DOI: 10.1107/S160053681101662X/hy2426Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII atom is five-coordinated in a distorted square-pyramidal geometry by five O atoms from four bpdc ligands. The dihedral angle between the benzene rings is 52.32 (12)°.The crystal structure of the polymeric title complex, [Zn(C DOI: 10.1107/S1600536812038901/hy2581Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The m-BDC ligand is located over a twofold rotation axis. The CdII atoms are bridged by the m-BDC ligands, leading to a wave-shaped chain structure along [010]. N—H⋯O hydrogen bonds connect the chains.In the title coordinaltion polymer, [Cd(C DOI: 10.1107/S1600536811001243/hy2397Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Co cation displays a CoO6 octahedral geometry formed by six water molecules. In the anion, the two carboxyl groups are oriented at dihedral angles of 4.8 (5) and 10.4 (7)° with respect to the benzene ring. Very strong O—H⋯O hydrogen bonds between the protonated and deprotonated carboxylate groups occur. Neighbouring cations and anions are connected through O—H⋯O hydrogen bonds into a three-dimensional supramolecular structure.In the crystal structure of the title compound, [Co(H DOI: 10.1107/S1600536810028771/xu2789Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the cation and anion are linked by a pyridinium–carboxylate N—H⋯O hydrogen bond.In the title salt, (C DOI: 10.1107/S1600536811031473/xu5284Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯O and O—H⋯N hydrogen bonds help to establish the packing.In the title compound, [Mg(C DOI: 10.1107/S1600536810039437/hb5638Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Adjacent Na+ ions are linked alternately by two water O atoms and two carboxy O atoms into a chain along [001]. These chains are connected through the coordination of the carboxylate O atoms to the Na+ ions, forming a three-dimensional structure. An intramolecular O—H⋯O hydrogen bond and intermolecular N—H⋯O and O—H⋯O hydrogen bonds are present in the crystal structure.In the title compound, {[Na(C DOI: 10.1107/S1600536811007732/hy2402Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The presence of two bulky tert-butyl groups on the carboxylate prevents any hydrogen-bonding interactions involving the hydroxy group.The title compound, [Sn(C DOI: 10.1107/S1600536810021884/hy2317Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Pt atom is located on an inversion centre, and thus the asymmetric unit contains one half of the complex and the PtN2Br2 unit is exactly planar. The dihedral angle between the PtN2Br2 unit and acridine ligand is 78.98 (9)°. In the crystal structure, the complex molecules are arranged in two distinct chains along [110] and [In the title complex, [PtBr DOI: 10.1107/S160053681003309X/hy2340Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials: