The InIII ion is in a slightly distorted octahedral coordination geometry. In the crystal, alternating layers of cations and anions are arranged along [010] and are linked via intermolecular N—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds, forming sheets parallel to (001). Additional stabilization within these sheeets is provided by weak intermolecular C—H⋯O interactions.The asymmetric unit of the title compound, (C DOI: 10.1107/S1600536811004235/lh5204Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CuII ion exists in a tetragonally distorted trans-N4O2 coordination geometry defined by the four N atoms of the macrocyclic ligand and two weakly bound perchlorate-O atoms from two anions. The N—H atoms form intramolecular N—H⋯O(perchlorate) hydrogen bonds. Disorder was resolved in the –CH2–NH– portion of the macrocycle with the major component having a site-occupancy factor of 0.570 (6).The complete cation in the title compound, [Cu(C N-substituted derivatives and their metal complexes, see: Hazari et al. ](ClO4)2                         = 0.059                           wR(F                           2) = 0.145                           S = 1.08                           4253 reflections251 parameters15 restraintsH-atom parameters constrainedmax = 0.64 e Å−3                        Δρmin = −1.08 e Å−3                        Δρ                                 CrysAlis PRO  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536811042796/hb6449Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, inversion dimers linked by pairs of weak C—H⋯Br bonds generate R               2               2(14) loops. Aromatic π–π stacking [shortest centroid–centroid separation = 3.633 (2) Å] interactions occur within, and also link, the dimers into chains propagating parallel to [100].In the title complex, [CdBr DOI: 10.1107/S1600536811050069/hb6522Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The three C O groups are pseudo-octahedrally disposed with C—Mo—C angles ranging from 80.7 (1) to 87.4 (1)°. The two uncoordinated 2,6-diisopropylphenyl-substituted benzene rings form dihedral angles of 75.96 (8) and 78.01 (9)° with the mean plane of the guanidine group. The coordinated benzene ring is in a slight sofa conformation with the N-substituted C atom and the bonded N atom dispaced by 0.090 (3) and 0.458 (4) Å, respectively, from the mean plane of the remaining ring atoms. In the crystal, despite there being two N—H donor groups, no conventional hydrogen bonds are present. This may be because of the steric effects of the bulky diisopropylphenyl groups.In the title compound, [Mo(C DOI: 10.1107/S1600536811021441/lh5261Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bimb ligands bridge the MnII atoms, forming a two-dimensional polymeric complex, which is composed of a 52-membered [Mn4(bimb)4] ring with distances of 7.7812 (2) and 27.4731 (9) Å between opposite metal atoms. Weak C—H⋯π interactions are present in the crystal structure.In the crystal structure of the title compound, [MnCl DOI: 10.1107/S1600536811029485/xu5253Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, molecules are linked into two-dimensional networks parallel to the ac plane via intermolecular C—H⋯Cl interactions. One of the phenyl rings is disordered over two positions, with site occupancies of 0.518 (8) and 0.482 (8).In the title compound, [Au DOI: 10.1107/S1600536811008646/is2685Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


With the exception of the Br atoms, all other atoms are disordered over two sets of sites corresponding to a 180° rotation of the molecule along [In the title compound, [ZnBr DOI: 10.1107/S1600536811042231/gk2406Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title coordination polymer, [MnCl2(C12H12N6)2]n, lies on a center of inversion in a six-coordinate octahedral environment comprising four N-atom donors from four N-heterocyclic ligands and two chloride atoms. Bridging by the ligands results in a layer structure of a 14.79 (5) × 14.79 (5) Å  rhombic net topology, with the MnII atoms all lying on a plane. The parallel layers stack in an ABCABC… manner through interlayer C—H⋯N and C—H⋯Cl hydrogen bonds.The Mn DOI: 10.1107/S1600536810026322/ng2796Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each L ligand is situated on an inversion center and bridges two CoII atoms, forming a zigzag polymeric chain propagating in [10In the title coordination polymer, [Co(C DOI: 10.1107/S1600536810053742/cv5012Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The equatorial Cu—N and Cu—O bond lengths are in the range 1.979 (2)-1.998 (3) Å. The axial Cu—O bond distances are 2.365 (2) and 2.394 (2) Å. In the crystal, the complex cations and perchlorate anions are connected by numerous C—H⋯O hydrogen bonds, which leads to additional stabilization of the structure. The perchlorate anion is disordered over two sets of sites with a 0.716 (3):0.284 (3) occupancy ratio.The title compound, [Cu(C DOI: 10.1107/S1600536813018485/nr2046Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each of the metal cations is coordinated by two N atoms and two O atoms from two pyridine-2,5-dicarboxylate ligands, two O atoms from another two pyridine-2,5-dicarboxylate ligands and two water O atoms. The PrIII ions are bridged by two ligands along the c axis, forming the dimeric unit, and these are connected by four ligands along the b axis, forming a chain. N—H⋯O and O—H⋯O hydrogen bonds are found in the structure.The title compound {(C DOI: 10.1107/S1600536811012360/jh2277Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The InIII coordination centers are bridged head-to-head via In—O bonds, yielding four-membered In2O2 rings and zigzag polymeric chains along [001].The title compound, [In DOI: 10.1107/S1600536813028985/lh5663Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813028985/lh5663Isup3.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Four of the N atoms are from two chelating bipyridine ligands and two are from a pair of cis-coordinated dicyanamide ligands. The dihedral angle formed by the mean planes of the bipyridine rings is 85.93 (14)°. The central N atom of one of the dicyanamide ligands was refined as disordered over two sites with equal occupancies.In title complex, [Mn(C DOI: 10.1107/S1600536812014183/lh5441Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal structure features two short O—H⋯O bridges between the two chelating anions, with O⋯O distances less than 2.5 Å.In the title compound, [Co(C DOI: 10.1107/S1600536812000153/bt5764Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Ag—C and Ag—Cl single-bond lengths are 2.087 (3) and 2.3267 (9) Å. The C—Ag—Cl bond angle is 172.84 (7)°. C—H⋯π interactions contribute to the stabilization of the crystal structure. A very weak π–π stacking interaction between adjacent tetramethylbenzene rings [centroid–centroid distance = 4.0610 (18) Å] is also observed.In the title compound, [AgCl(C DOI: 10.1107/S1600536812012998/sj5223Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Cr(CO)3 unit exhibits a three-legged piano-stool conformation, while the dihydropyran ring displays a distorted envelope configuration. The phenyl ring is twisted away from the fused ring system by 25.5 (2)°. The methoxy group is almost coplanar with the phenyl ring [CMe—O—Car—Car torsion angle = 8.46 (2)°]. The crystal packing is stabilized by intermolecular C—H⋯O interactions.In the title compound, [Cr(C DOI: 10.1107/S1600536811008683/hp2002Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The cyclohexane ring adopts a half-chair conformation and the isoxazole ring has an envelope conformation. The ethyl fragment of the ethoxycarbonyl group at position 5 is disordered in a 0.547 (7):0.453 (7) ratio. The K+ ion is surrounded by five O atoms from three ligands at distances ranging from 2.606 (2) to 3.028 (2) Å, generating a three-dimensional network. The crystal packing displays intermolecular O—H⋯N and O—H⋯O hydrogen bonds in which the hydroxy group acts as a double proton donor.The title compound, [K(C DOI: 10.1107/S160053681101868X/kp2318Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each AgI ion is bicoordinated in a slightly distorted linear coordination geometry by the N atoms of two ligands, resulting in the formation of a 22-membered metallamacrocycle. In the dication, π–π interactions are observed between the imidazole rings, with centroid–centroid distances of 3.528 (3) Å and dihedral angles of 9.92 (9)°. The crystal structure is stabilized by intermolecular O—H⋯O hydrogen bonds and π–π interactions involving the benzene rings of adjacent dications, with centroid–centroid distances of 3.651 (2) Å.In the title compound, [Ag DOI: 10.1107/S1600536811018691/rz2589Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Both 1,2-bis(pyridin-4-yl)ethene and 5-(diphenylphosphinoyl)isophthalate bridge the NiII cations to form polymeric layers parallel to (001). In the crystal, O—H⋯O hydrogen bonding links layers into a three-dimensional supramolecular structure.In the title compound, [Ni(C DOI: 10.1107/S1600536812031108/xu5570Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal structure shows intermolecular N—H⋯O hydrogen bonds.The title mononuclear complex, [Ni(C DOI: 10.1107/S1600536812019502/im2371Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CuII atom lies on a crystallographic twofold rotation axis and shows a significantly distorted tetrahedral coordination geometry. The dihedral angle between the phenyl rings is 74.3 (2)°. The crystal structure is stabilized by intermolecular π–π interactions [centroid–centroid distances = 3.635 (2)–3.803 (3) Å].The asymmetric unit of the title compound, [CuCl DOI: 10.1107/S1600536811050690/rz2665Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The nitrate counter-ion and the water molecule of crystallization are engaged in O—H⋯O hydrogen-bonding interactions, leading to a supramolecular chain running parallel to the c axis.In the title compound, [RuCl(C DOI: 10.1107/S1600536810046556/bg2373Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bridging mode of the O atoms results in the formation of a three-dimensional framework, stabilized by two O—H⋯O hydrogen-bonding interactions.The title compound, Pr(SO DOI: 10.1107/S1600536811000298/mg2113Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intermolecular N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds link the components into a three-dimensional supramolecular framework.In the centrosymmetric title compound, [Co(C DOI: 10.1107/S1600536810046374/bg2368Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intermolecular C—H⋯Cl hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distance = 3.510 (3) Å] are present in the crystal.In the title compound, [InCl DOI: 10.1107/S1600536812038147/hy2584Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The μ3-pydc ligands and the bridging water molecules connect the Ba atoms into a layer parallel to (100). The crystal packing is stabilized by O—H⋯O and C—H⋯O hydrogen bonds.In the polymeric title compound, [Ba(C DOI: 10.1107/S1600536811020204/hy2431Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II complex, [Co2(C12H21N2Si)2Cl2], an inversion center is located at the mid-point between the two Co atoms in the dimeric molecule. The bidentate N-silylated anilide ligand coordinates the CoII atom in an N,N′-chelating mode and provides the anilide N atom as a bridge to link two CoII atoms. The two ends of the N—Si—N chelating unit exhibit different affinities for the metal atom. The Co—Nanilide bond is 2.031 (6) Å and Co—Namino bond is 2.214 (6) Å. The four-coordinate Co atom presents a distorted tetrahedral geometry, while the dimeric aggregation exhibits a (CoN)2 rhombus core with 1.998 (6) Å as the shortest sides and shows a ladder structure composed of Co, N and Si atoms.In the title binuclear Co DOI: 10.1107/S1600536811054602/jj2112Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The 2-phenolate ligand is chelated to the central CuII ion in an N,O-bidentate manner.In the title complex, [Cu(C DOI: 10.1107/S1600536812026815/hp2039Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Adjacent ribbons are linked by O—H⋯O hydrogen bonds, generating a three-dimensional network. The 4,4′-bipyridine-N,N′-dioxide molecule lies on an inversion centre and is hydrogen-bonded to the complex network. The coordination geometry of the Eu atom is a monocapped square antiprism.In the crystal structure of the title compound, {[Eu(C DOI: 10.1107/S1600536810041838/xu5055Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ligands link different CdII ions into a ribbon-like structure along [001]. Two O atoms of the nitrate anion are disordered over two sets of sites with site occupancies of 0.575 (8) and 0.425 (8). In the title compound, [Cd(NO DOI: 10.1107/S1600536812023288/vn2040Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The anion is a six-coordinate complex located on a threefold rotation axis with a slightly distorted octahedral geometry around Zn2+ ion. The cation is also six-coordinate with an octahedral geometry around the Zn atom, located at a The title compound, [Zn(H DOI: 10.1107/S1600536810047252/om2373Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The fluoroaniline ring forms a dihedral angle of 19.3 (2)° with the p-cymene ring. In the crystal, two molecules form an inversion dimer via a pair of N—H⋯Cl hydrogen bonds. Weak intermolecular C—H⋯Cl interactions involving the p-cymene ring consolidate the crystal packing.The title compound, [RuCl DOI: 10.1107/S1600536810051962/is2638Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anionic framework can be decomposed into two types of layers, viz. MoO2As2O7 and Mo2As2O14, which use mixed Mo—O—As and As—O—Mo bridges to achieve a new three-dimensional structure with two types of large channels in which the Na+ cations are located. Two O atoms are disordered and are located in two positions close to their initial positions with occupancy ratios of 0.612 (17):0.388 (17) and 0.703 (12):0.298 (12).The asymmetric unit of the title compound, Na DOI: 10.1107/S1600536812010069/fj2524Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


There are two crystallographically unique TbIII atoms in the asymmetric unit. One TbIII atom resides on a threefold rotation axis, while the other has no imposed crystallographic symmetry. The thiocyanate ligands are bound through N atoms, illustrating the hard–hard bonding principles of metal complex chemistry.The title compound, [Tb(NCS) DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The cation and anion are well separated, which gives an unperturbed tetrahedral anion as is expected for a formally Co−Id10 metal center. The considerable elongation of the C=C bonds of the ethylene ligands [average 1.401 (6) Å], relative to that of free ethylene (1.333 Å), is consistent with metal→π* back-bonding models. One arm of the 2.2.2-cryptand  complexant is disordered and was modeled over two positions with a refined occupancy ratio of 0.559 (2):0.441 (2). In the crystal, the cationic K(2.2.2-cryptand) units are linked via C—H⋯O hydrogen bonds, forming inversion dimers. There are no other significant intermolecular interactions in the crystal structure.The title salt, [K(C DOI: 10.1107/S1600536812038287/su2495Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The μ3-2-fluorobenzoate ligand bridges three symmetry-related SrII atoms, giving rise to a chain structure extending along [010]. The polymeric chains are connected via O—H⋯O hydrogen bonds into a two-dimensional supramolecular structure parallel to (100).In the title compound, {[Sr(C DOI: 10.1107/S1600536811008397/hy2410Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The octamethylferrocenium cation adopts an eclipsed conformation. An intramolecular O—H⋯O hydrogen bond is present in the bromanilate anion. In the crystal, the cations and anions are stacked alternately, forming a one-dimensional columnar structure along [010].In the title salt, octamethylferrocenium bromanilate, [Fe(C DOI: 10.1107/S1600536811025499/hy2444Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angles formed by the planes of the pyrazole rings are 50.7 (2), 71.2 (3) and 95.8 (2)°. The molecules are associated into dimers by pairs of intermolecular O—H⋯N hydrogen bonds involving the hydroxy groups and pyrazole N atoms. In addition, π–π stacking between the phenol rings of these inversion-related dimers is observed, with a ring centroid-to-centroid distance of 3.9247 (10) Å.The title compound, C DOI: 10.1107/S1600536811043042/pk2340Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811043042/pk2340Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The r.m.s. deviation from a plane through the four N atoms of the Schiff base is 0.015 (3) Å, and the deviation of the Ni atom from that plane is 0.591 (2) Å. Bond lengths are comparable with those observed in similar zinc(II) complexes with Schiff bases. The two methylene C atoms of the ethane-1,2-diamine bridge of the Schiff base ligand are disordered over two sites with occupancies of 0.587 (3) and 0.413 (3).In the title compound, [Zn(NCS)(C DOI: 10.1107/S1600536810021628/sj5017Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The holmium atom in the cation is coordinated by eight O atoms from two nitrate and four hexamethylphosphoramide ligands in a distorted square-antiprismatic geometry. Together with the two nitrate ligands, the complex cation in the title compound is univalent, which leads the anion to be univalent as well. The polymeric anionic chain with W—Ag—W and Ag—W—Ag angles of 161.429 (17) and 153.608 (10) °, respectively, presents a distorted linear configuration. The title complex is isotypic with the corresponding Y, Yb, Eu, Nd, La and Dy analogues.In the title salt, {[Ho(NO For iso al. 2007; Cao et  al. 2007; Zhang,  al. 2007; Tang, Z al. 2007; Tang, Z al. 2007; Zhang 2(C6H18N3OP)4][AgWS4] = 0.031                           wR(F                           2) = 0.073                           S = 1.03                           9655 reflections532 parametersH-atom parameters constrainedmax = 0.87 e Å−3                        Δρmin = −0.86 e Å−3                        Δρ                                 CrystalClear  used to solve structure: SHELXTL  I, global. DOI: 10.1107/S1600536811046460/rz2661Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


These orientations are mediated by a number of intermolecular C—H⋯O interactions, which result in a one-dimensional hydrogen-bonded network of molecules.In the title compound, [Fe(C DOI: 10.1107/S1600536811016588/pv2401Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the title compound, the C—C—C—N—C backbone adopts an all-trans conformation. The crystal structure is stabilized by weak intermolecular C—H⋯O hydrogen-bond interactions. The title compound, C DOI: 10.1107/S1600536811015960/hg5030Isup2.hkl            Structure factors: contains datablocks I. DOI: 10.1107/S1600536811015960/hg5030Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


IV atoms in the two crystallographically independent molecules of the title compound, [Sn(C4H9)2(C19H13ClN2O3)], are in distorted cis-C2NO2Sn trigonal-bipyramidal coordination environments. The tridentate dianion of the Schiff base, N′-[1-(5-chloro-2-oxidophenyl)ethylidene]-3-hydroxy-2-naphthohydrazide, displays intermolecular O—H⋯N hydrogen bonding, which stabilizes the overall compound.The five-coordinate Sn DOI: 10.1107/S1600536810021896/hg2693Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Two O,O′-bis(4-methylphenyl)dithiophosphate anions occupy the axial positions with long Cu⋯S distances of 3.0090 (8) Å. Intermolecular N—H⋯S and C—H⋯S hydrogen bonding is present between the anions and the cation.In the title compound, [Cu(C DOI: 10.1107/S1600536810046672/xu5079Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, intermolecular O—H⋯O and C—H⋯O hydrogen bonds result in a two-dimensional structure parallel to (001).In the title complex, [V(C DOI: 10.1107/S1600536811003163/hy2401Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The eight-membered ring has a slightly distorted boat conformation.The title molecule, C DOI: 10.1107/S1600536811014851/lh5233Isup2.hkl            Structure factors: contains datablocks I. DOI: 10.1107/S1600536811014851/lh5233Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Four symmetry-equivalent mesitylacetamidate ligands bridge the Rh—Rh unit. Thus, each RhII atom has an approximately octahedral coordination by one Rh [Rh—Rh = 2.4290 (6) Å], two acetamidate O atoms trans to each other [Rh—O = 2.044 (3) Å], two acetamidate N atoms trans to each other [Rh—N = 2.091 (4) Å], and a benzonitrile N atom trans to Rh [Rh—N = 2.222 (3) Å]. The structure is held together by weak van der Waals forces.The title structure, [Rh DOI: 10.1107/S1600536812024518/qk2033Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The structure of the title compound, [Mo(C Cl(CO)3] = 0.022wR(F2) = 0.046S = 1.012355 reflections118 parametersH-atom parameters constrainedmax = 0.32 e Å−3Δρmin = −0.30 e Å−3ΔρAPEX2  used to solve structure: SHELXS97 X-SEED  I, global. DOI: 10.1107/S1600536812008471/kp2389Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pyridine-N and carboxylate-O atoms of the pyridylacetate anion connect to two ZnII cations, forming a two-dimensional polymeric complex extending parallel to (212). Intermolecular O—H⋯O and weak C—H⋯O hydrogen bonding is present in the crystal structure.In the title coordination polymer, [Zn(C DOI: 10.1107/S1600536811038190/xu5324Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure is stabilized by N—H⋯O and C—H⋯O hydrogen-bonding interactions.In the title complex, [Cd(C DOI: 10.1107/S160053681104596X/pv2474Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681104596X/pv2474Isup3.cdx            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The chains contain six-coordinate MnII ions bridged by formate anions. They are further extended into a three-dimensional network via O—H⋯O hydrogen-bonding interactions and interchain π–π stacking interactions, with a centroid–centroid distance of 3.679 (4) Å.The title compound, {[Mn(HCOO) DOI: 10.1107/S1600536811020575/fj2422Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angles between the aromatic rings in the ligands are 82.60 (14) and 71.79 (14)°. The complex has approximate local noncrystallographic twofold symmetry. In the crystal, weak aromatic π–π stacking is observed [centroid–centroid separation = 3.6434 (18) Å].In the title complex, [Co(C DOI: Click here for additional data file.10.1107/S1600536813003747/hb7032Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The axis passes through the mid-point of the 1,10 and 5,6 bonds of the N-heterocycle and through the Sn atom. The Sn atoms show a slightly distorted SnC2N4 octahedral coordination.In the asymmetric unit of the title compound, [Sn(C DOI: 10.1107/S1600536811001292/bt5460Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Carene—Si distances are significantly longer than in the analogous non-fluorinated compound. The packing of the molecules results in a herringbone motif in the ac plane.The asymmetric unit of the title compound, C DOI: 10.1107/S1600536812010677/mw2055Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812010677/mw2055Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The cyclopentadienyl ligand occupies three fac coordination sites while the two carbonyl ligands and formate O atom occupy the remaining three sites.In the structure of the title compound [Fe DOI: 10.1107/S1600536811032764/ng5211Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The I− ions both occupy equatorial sites. Within the ligand, the dihedral angles between the central pyrazine ring and the two chelating pyridine (py) rings are 14.74 (17) and 26.72 (18)°. The equivalent angles for the non-coordinating py rings are 28.63 (16) and 42.19 (17)°. There is no aromatic π–π stacking in the crystal.In the title compound, [ZnI DOI: 10.1107/S1600536810046842/hb5732Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination environment can be described as distorted square pyramidal. The coordination of the enantiopure ligand to the metal atom renders the central N atom chiral with an S configuration, so the complex is enantiomerically pure and corresponds to the S,R,R diastereoisomer. In the crystal, the molecules are linked via weak N—H⋯Br hydrogen bonds into a chain parallel to the b axis. In the title compound, [CdBr DOI: 10.1107/S1600536811007033/dn2658Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two aromatic rings make a dihedral angle of 88.5 (3)°. In the crystal, N—H⋯O hydrogen bonds link the molecules into C(4) chains  propagating in [010].In the title compound, C DOI: 10.1107/S1600536811047805/ds2154Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811047805/ds2154Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The MnIII atom possesses a distorted trans-MnO4N2 octahedral coordination environment. The bridging ligands lead to [010]-chain polymeric cations {[Mn(HL)2]+}n in the crystal. The charge-balancing iodide ions are disordered over two sites in a 0.690 (2):0.310 (2) ratio and a weak O—H⋯I hydrogen bond occurs. The crystal studied was found to be a racemic twin.In the title one-dimensional coordination polymer, {[Mn(C DOI: Click here for additional data file.10.1107/S1600536813012695/hb7060Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


One nitro O atom of one picrate ion is disordered over two sites with occupancies of 0.54 (5) and 0.46 (5).In the title complex, [Mn(C DOI: 10.1107/S1600536812026037/bh2434Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The coordination environment of the Cu atom is square-planar with two amino and two imidazole N atoms bonded to the metal in a trans configuration.In the title compound, [Cu(C N-donor ligands, see: Schiller et al. 2](PF6)2                         = 0.047                           wR(F                           2) = 0.123                           S = 0.97                           1955 reflections151 parametersH-atom parameters constrainedmax = 0.91 e Å−3                        Δρmin = −0.46 e Å−3                        Δρ                                 CrysAlis CCD  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811050100/fi2116Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The discrete trinuclear manganese secondary building units (SBU) of Mn3(O2CR)6 ({–Mn—Mn—Mn-}) are linked through bdc ligands, forming a chain, while the discrete trinuclear SBU of {–Mn—Mn—Mn-} are bridged, forming another chain]. The two types of chains are linked through bdc ligands, resulting in the formation of a layer with 36 topology. Weak O—H⋯O and O—H⋯N hydrogen-bonding interactions involving the disordered water molecule  extend the two-dimensional layers into a three-dimensional supramolecular framework.In the title compound, {[Mn DOI: 10.1107/S1600536811020010/bx2348Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The FeII atom lies on a twofold rotation axis, giving an eclipsed conformation for the cyclopentadienyl ligands. No significant intermolecular interactions are observed in the crystal structure.The asymmetric unit of the title compound, [Fe(C DOI: Click here for additional data file.10.1107/S1600536812049069/is5223Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The monoclinic structure is isotypic with its K2Cu, K2Zn, Cs2Zn and Cs2Cu analogues. The structure is built up from isolated, slightly elongated octahedral [Ni(H2O)6]2+ complex cations 6]2+ and [Zr2F12]4− complex ions are situated in planes parallel to (010). They are connected by the eight-coordinated K+ ions into a three-dimensional structure. An intricate O—H⋯F hydrogen-bonding network consolidates the structure.Single crystals of the title compound, K DOI: 10.1107/S160053681005350X/wm2439Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anions bridge adjacent TbIII ions into double chains. Adjacent chains are further connected into sheets parallel to (10In the title coordination polymer, {[Tb(C DOI: 10.1107/S1600536811005447/wm2449Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


One layer contains imidazole cations, the other two layers the ammonium cations and dichromate anions. The dichromate anion has an eclipsed conformation with a dihedral angle of 14.65 (18)° between the mean planes of the O—P—O—P—O backbone.In the crystal structure of the title compound, (C DOI: 10.1107/S1600536812009506/fj2526Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The coordination polyhedron around TbIII adopts a distorted tricapped trigonal–prismatic geometry. Disordered water molecules with partial occupancy are also present in the crystal, one of which is associated with each of the carboxylate O atoms of the complex unit. In the title compound, [Tb(C DOI: 10.1107/S1600536811024135/zs2104Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each DyIII ion is nine-coordinated by one 1,10-phenanthroline molecule, one bidentate carboxylate group and four bridging carboxylate groups in a distorted DyN2O7 monocapped square-antiprismatic geometry. The title compound is isotypic with its terbium-containing analogue.In the centrosymmetric binuclear title complex, [Dy DOI: 10.1107/S1600536811034696/hb6365Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


A weak intermolecular C—H⋯N hydrogen-bonding interaction between one pyridine group of the ligand and an azide N atom of an adjacent complex unit gives a one-dimensional chain structure parallel to the c axis.In the title compound, [Cu(N DOI: 10.1107/S1600536811021234/pk2326Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The HPAA ligands coordinate in a bridging tridentate mode. In the crystal, intermolecular O—H⋯O hydrogen bonds form a three-dimensional network which consolidates the packing.In the title compound, {[Ce(C DOI: 10.1107/S1600536810047239/cv2794Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


An intermolecular C—H⋯O interaction is formed between an H atom at the 6-position of the naphthalene ring and the O atom of the methoxy group at the 7-position.In the molecule of the title compound, C DOI: Click here for additional data file.10.1107/S1600536813003218/pk2464Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813003218/pk2464Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Such dimers are connected via bidentate hydrogen squarate groups [HC4O4]−, leading to chains that propagate along the b axis. Inter- and intramolecular O—H⋯O hydrogen bonds maintain the crystal packing through a three-dimensional network.The title structure, {[Ba DOI: 10.1107/S1600536811002996/bq2274Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angles between the mean planes of the fluorenyl ring systems and the Cp ring are 36.62 (6)° for the η1-coordinated fluorenyl and 52.85 (6)° for the η5-coordinated fluorenyl,  while the dihedral angle between the mean planes of the two fluorenyl ring systems is 76.18 (7)°.In the title compound, [Zr(C DOI: 10.1107/S1600536810050816/kp2294Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The C atoms of the THF molecule are disordered over two positions in a 0.55 (2):0.45 (2) ratio.In the mononuclear title compound, [MoCl DOI: 10.1107/S1600536810021690/ez2211Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CuI atom has a distorted tetrahedral coordination. The O—Cu—O angle is 80.07 (8)° and the P—Cu—P angle is 123.49 (3)°. The crystal packing is stablized by intramolecular C—H⋯O interactions and intermolecular C—H⋯O and O—H⋯O interactions.In the title compound, [Cu(C DOI: 10.1107/S1600536811011470/fi2105Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bridging O atom lies on a twofold rotation axis.The title dinuclear titanocene, [Ti DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


These chains are further linked through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds to the nitrate anions, forming well-separated infinite planar layers parallel to (001).In the crystal structure of the title compound, C DOI: 10.1107/S1600536811027978/lx2193Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811027978/lx2193Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


These two constituents are linked by a remarkably short interaction between the Br atom of the imidazolium cation [C—Br = 1.85 (3) Å] and one N atom of the cyanidoargentate anion [Br⋯N = 2.96 (2) Å], which is much less than the sum of the van der Waals radii (3.40 Å). The crystal studied was twinned by merohedry.The title structure, (C DOI: 10.1107/S1600536811051828/qk2020Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CoIII atom exhibits an octahedral geometry, coordinated by four N atoms from the tris(2-pyridylmethyl)amine ligand with an average Co—N distance of 1.953 (2) Å, and two cyanide C atoms with an average Co—C distance of 1.895 (2) Å. The crystal packing is stabilized by intermolecular C—H⋯N and C—H⋯F interactions.In the title complex, [Co(CN) DOI: 10.1107/S1600536811012001/vm2083Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The organic cations occupy the interlayer regions and interact with the layers by way of N—H⋯O, N—H⋯Cl,  and C—H⋯Cl hydrogen bonds.In the title compound, [ZnCl(HPO DOI: 10.1107/S1600536810029995/bx2290Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the central Ti2(μ2-O)2 fragment, the metal–oxygen distances are significantly different [1.7962 (19) and 1.9292 (19) Å]. In the crystal, the chloroform molecule is anchored via an N—H⋯Cl and a bifurcated C—H⋯ hydrogen bond. Slipped π–π stacking [shortest C⋯C distance = 3.585 (4) Å] and C—H⋯π interactions contribute to the coherence of the structure.In the title structure, [Ti DOI: 10.1107/S1600536813029656/qk2062Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813029656/qk2062Isup3.molSupplementary material file. DOI: 969061 crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The distorted square-planar geometry about CuII has normal dimensions, with Cu—O = 1.8881 (15) Å and Cu—N = 1.9804 (17) Å.In the title complex, [Cu(C DOI: 10.1107/S160053681003374X/zs2057Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Ru—Ru distance and Ru—O—Ru angle are 3.2838 (3) Å and 121.79 (7)°, respectively, and the average Ru—N(pyridine) bond length is 2.164 (8) Å. Several C—H⋯F, C—H⋯O and C—H⋯N interactions generate a three-dimensional network in the crystal structure. π–π stacking interactions [centroid–centroid distance = 3.6389 (3) Å] between inversion-related 2,2′-bipyridine rings are also observed.The hemerythrin-type dinuclear title complex, [Ru DOI: Click here for additional data file.10.1107/S1600536813003334/gg2109Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Both constituents are completed by crystallographic inversion symmetry. In the dimeric cation, the CoII atom is surrounded in a distorted octahedral coordination by four N atoms from two chelating 2,2′-bipyridine ligands and by two O atoms from the chelating oxalate anion. The Lindqvist-type anion exhibits the characteristic W—O bond-length distribution, with the shortest bonds being the W—Oterminal bonds and the longest being those to the central O atom.The asymmetric unit of the title compound, [Co DOI: 10.1107/S1600536810023007/wm2358Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angles between the oxazole rings and their pendant rings are 2.0 (3) and 24.3 (2)°. The F atoms are disordered over two sites with occupancies of 0.627 (3) and 0.373 (3) in the phenylene–oxazolyl–phenyl and in oxazolyl–phenyl fragments, respectively. In the crystal structure, molecules are linked through a network of C—H⋯F and weak π–π stacking interactions.In the title compound, C DOI: 10.1107/S1600536810031235/fb2208Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two Cl atoms adopt a cis arrangement with the PPh3 ligand trans to one Cl atom. The N,O,N′-tridentate ligand occupies a mer position in the coordination sphere.In the structure of the title compound, [RuCl DOI: 10.1107/S1600536810047033/jh2228Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The tridentate IDA ligand additionally bridges via one of its carboxylate O atoms to another CdII atom, thus forming a zigzag chain along [001]. A three-dimensional network is completed by intermolecular O—H⋯O and N—H⋯O hydrogen bonds.In the title compound, [Cd(C II complexes, see: Brusau et al. (H2O)2] = 0.047wR(F2) = 0.164S = 1.091303 reflections109 parameters1 restraintH-atom parameters constrainedmax = 2.05 e Å−3Δρmin = −1.23 e Å−3ΔρAbsolute structure: Flack 1983, 566 FriFlack parameter: 0.04 (14)SMART  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536813017121/hy2628Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Ca2+ cation is seven-coordinated by five O atoms and one N atom of four pyrazine-2,3-dicarboxylate anions, and one water molecule. The complete deprotonated pyrazine-2,3-dicarboxylate anion adopts a μ4-coordination mode, resulting in the formation of a three-dimensional structure.The polymeric title compound, [Ca(C DOI: 10.1107/S1600536811050276/ds2152Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The equatorial positions are occupied by the six O atoms of an 18-crown-6 ether ring. In the axial positions, there is one O atom of a trifluoromethanesulfonate anion and an ether O atom of a symmetry-equivalent crown ether ring. In this way, centrosymmetric dimers are formed.The title compound, [Na(CF DOI: 10.1107/S1600536810025961/ng2797Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The cyclopentadienyl ligand occupies three coordination sites of the apical position in a η5 fashion, while two CO ligands and one N atom of the hexamethylenetetramine ligand occupy the remaining coordination sites to complete a distorted octahedral geometry. The asymmetric unit consists of two sets of crystallographically independent cations and anions with the r.m.s. deviations of the overlay of non-H atoms of each pair being 0.081 and 0.120 Å, respectively. The Fe—N bond lengths are 2.0459 (15) and 2.0490 (14) Å, while the Fe—Cp(centroid) distances are 1.7257 (3) and 1.7246 (3) Å. One of the anions displays disorder, with the F atoms having occupancies of 0.58 (4) and 0.42 (4).In the structure of the title compound, [Fe(C DOI: 10.1107/S1600536812031649/kj2206Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II atom in the title salt, [Ni(C2H8N2)3](C10H6O6S2), is chelated by three ethylenediamine ligands in an octahedral geometry. The cation and anion are linked by N—H⋯O hydrogen bonds into a three-dimensional network. One of the two –SO3 groups is disordered over two positions in a 1:1 ratio.The Ni DOI: 10.1107/S1600536811049063/nk2123Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the molecules pack in layers, diagonally, in a head-to-tail fashion across the ab plane. These layers are stabilsed by intermolecular C—H⋯O and C—H⋯F hydrogen bonds.In the title compound, [Re(C For rel al. 2009, 2011 ▶;5H4F3O2)(C5H5N)(CO)3] = 0.025                           wR(F                           2) = 0.059                           S = 1.06                           3603 reflections209 parametersH-atom parameters constrainedmax = 1.43 e Å−3                        Δρmin = −1.09 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S160053681104476X/ng5257Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit contains one Mg, two Te and five O atoms of which the Mg and one O atom lie on a threefold rotation axis. The structure is made up from slightly distorted [MgO6] octahedra (isolated from each other), distorted [TeO4] bisphenoids and [TeO4 + 1] tetragonal pyramids sharing corners and edges. This arrangement leads to the formation of a dense three-dimensional structure.MgTe DOI: Click here for additional data file.10.1107/S1600536813003875/pj2001Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The nickel(II) cation is located about a centre of inversion and is octahedrally coordinated by two cyanate anions and four 2,6-dimethylpyrazine ligands, forming discrete complexes.Reaction of nickel(II) chloride with sodium cyanate and 2,6-dimethylpyrazine leads to single crystals of the title compound, [Ni(NCO) N-donor ligands, see: Boeckmann & Näther 4] = 0.039wR(F2) = 0.102S = 1.013341 reflections182 parametersH-atom parameters constrainedmax = 0.30 e Å−3Δρmin = −0.40 e Å−3ΔρX-AREA  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812027985/zl2488Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The double negative charge is balanced by two ethanamidinium cations. A three-dimensional supramolecular structure is formed through N—H⋯O and O—H⋯O hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.553 (2) Å].In the title complex, (C DOI: Click here for additional data file.10.1107/S1600536812048350/fi2126Isup2.cdxSupplementary material file. DOI: Click here for additional data file.10.1107/S1600536812048350/fi2126Isup3.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536812048350/fi2126Isup4.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The perchlorate O-atoms are disordered over two positions in a 0.584 (14):0.416 (14) ratio.In the title complex, [Ag(C DOI: 10.1107/S1600536810025171/su2189Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


DOI: 10.1107/S160053681104520X/bt5685Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Co atom occupies a special position on a crystallographic inversion center. The caesium ion is octahedrally coordinated by six O atoms with Cs—O distances ranging from 3.119 (2) to 3.296 (2) Å. A three-dimensional network is formed through O—H⋯O hydrogen bonds.The asymmetric unit of the title compound, Cs DOI: 10.1107/S1600536811035355/jh2322Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure is stabilized by weak intermolecular C—H⋯O and C—H⋯π(arene) interactions. The Ru—η5-cyclopentadienyl centroid bond length is 1.946 (11) ÅIn the title molecule, [Ru(C DOI: 10.1107/S1600536810033180/lh5113Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II3CrIII2(GeO4)3, were obtained by utilizing a chemical transport reaction. Corresponding to the mineral garnet with the general formula AII3BIII2(SiO4)3, each of the four elements occupies only one crystallographically distinct position. Mn2+ occupies the respective A position , being surrounded by eight O atoms that form a distorted cube , while Cr3+ on the B position  is situated in a slightly distorted octahedron of six O2− anions . In addition, the O atoms on general site 96h form isolated [GeO4]4− tetrahedra with Ge4+ on site 24d .Single crystals of garnet-type trimanganese(II) dichromium(III) tris[orthogermanate(IV)], Mn DOI: 10.1107/S1600536812016832/wm2621Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The imine is E-configured. In the crystal, C—H⋯N interactions involving both N atoms connect the molecules into two undulating sheets perpendicular to the b axis. The centroid–centroid distance between the two aromatic systems in the ferrocenyl moiety is 3.2928 (18) Å. A C–H⋯π interaction is also present.In the title compound, [Fe(C DOI: 10.1107/S1600536811027346/vm2107Isup2.cdx            Supplementary material file. DOI: 10.1107/S1600536811027346/vm2107Isup3.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


IV complex, [VO(C13H15NO3)(C12H8N2)], the oxidovanadium cation is N,N′-chelated by a 1-10-phenanthroline ligand and N,O,O′-chelated by a Schiff base anion in a distorted octahedral geometry. Weak intermolecular C—H⋯O hydrogen bonds occur in the crystal structure which contains solvent-accessible voids of 81 Å3.In the title V O(C12H8N2)] = 0.065wR(F2) = 0.128S = 1.003962 reflections298 parametersH-atom parameters constrainedmax = 0.40 e Å−3Δρmin = −0.38 e Å−3ΔρSMART  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536812025391/xu5555Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II atom in the title compound, {[Pb2(C7H6NO2)4]}n, is chelated by two 3-aminobenzoato ligands in a distorted pentagonal-bipyramidal coordination geometry with five oxygen donors in the equatorial positions, one nitrogen donor and one oxygen donor in the axial positions. Two molecules are linked through a centre of inversion, forming a dinuclear entity. These entities are linked in a μ3-bridging mode through the amino N atom and two carboxylate O atoms into a chain along the b axis. Classical intermolecular N—H⋯O hydrogen bonding is observed in the structure. The supramolecular structure is consolidated by π–π stacking interactions with  centroid–centroid distances between benzene rings of 3.837 (8) Å.The Pb DOI: 10.1107/S1600536810041322/rk2229Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Difference electron density maps indicate a disorder of the Br atom over two positions in an approximate 0.95:0.05 ratio. However, this disorder could not be resolved satisfactorily with the present data.In the title compound, [Rh(C DOI: 10.1107/S1600536812011944/mw2054Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The material consists of infinite chains of [Ag(C14H12N2O4)] units running along [001], held together by BF4− bridging anions.In the title compound, [Ag(BF For bac al. 1999; Brito e al. 2011. 4)(C14H12N2O4)] = 0.058wR(F2) = 0.144S = 0.932772 reflections235 parametersH-atom parameters constrainedmax = 1.75 e Å−3Δρmin = −1.14 e Å−3ΔρX-AREA  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812018399/ff2064Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The tetradentate mode of coordination of the Schiff base ligand leads to a five-membered ZnN2C2 chelate ring which adopts an envelope conformation with the Zn atom at the flap, and two six-membered ZnOC4N chelate rings, one of which is approximately planar (r.m.s. deviation = 0.054 Å) but the other has significant puckering (r.m.s. deviation = 0.203 Å).The Zn atom in the title acetonitrile solvate, [Zn(C DOI: 10.1107/S160053681100359X/hb5794Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII atom shows trigonal–prismatic coordination.In the title coordination polymer, [Zn(C DOI: 10.1107/S1600536812019836/ng5269Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pyridine and tetrazole rings are nearly coplanar and only twisted from each other by a dihedral angle of 5.68 (1)°. The zwitterionic organic molecules, anions and cations are connected by O—H⋯Cl, O—H⋯N and N—H⋯Cl hydrogen bonds, leading to the formation of a three-dimensional network.In the title compound, (C DOI: 10.1107/S160053681005419X/bx2339Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two terminal carboxylate groups bind the ZnII ions, leading to a chain along the c axis. Adjacent chains are further linked by intermolecular π–π interactions with a shortest centroid–centroid distance of 3.586 (3) Å, forming a two-dimensional supramolecular architecture with -network topology.In the title one-dimensional coordination polymer, [Zn(C DOI: 10.1107/S160053681102856X/is2747Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The distortion of the tetrahedral coordination may be ascribed to the hydrogen bonds between the carboxylate groups and the adjacent water molecules. Each ZnII atom links to three organic ligands and each pyromellitate ligand coordinates to four ZnII atoms, forming a -connected infinite three-dimensional framework. O—H⋯N interactions also occur.In the title compound, [Zn DOI: 10.1107/S1600536811018721/zk2007Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


As for the seven-membered ring, the dihedral angle between the mean planes formed by the four C atoms of the envelope unit and the three C and one O atoms of the six-membered chair is 68.67 (2)°; these two mean planes are nearly perpendicular to the epoxy ring with angles of 87.97 (2)and 88.14 (2)°, respectively.In the title trichodermin compound , C DOI: 10.1107/S1600536810028461/si2275Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Ca2+ cation is situated on an inversion centre and is hexacoordinated by six O atoms belonging to different anions in a distorted octahedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N—H⋯O hydrogen bonds and by short C—H⋯O interactions, both involving the sulfonate O atoms not coordinated to the Ca2+ cations. The structure was determined from a crystal twinned by non-merohedry [twin law (The title compound, poly[bis(μ al. 1988. Acta Cr DOI: 10.1107/S1600536811046940/zl2412Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The molecular structure is stabilized by weak C—H⋯O and C—H⋯F hydrogen-bond interactions. The crystal structure is stabilized by π–π stacking interactions (centroid–centroid distance = 3.951 Å).The title compound, [Ir(C DOI: 10.1107/S1600536813026160/bx2449Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The NdIII ion exhibits an NdN4O5 coordination environment comprising two O atoms of two monodentate 4-aminobenzenesulfonato ligands, four N atoms of the bidentate 1,10-phenanthroline ligands, and three water-O atoms. The coordination geometry is based on a tricapped triangular-prismatic arrangement. The components are consolidated into a three-dimensional network via O—H⋯O, O—H⋯N and N—H⋯O hydrogen-bonding interactionsThe title complex, [Nd(C DOI: 10.1107/S1600536810023445/tk2665Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The complex units are embedded in a network of N—H⋯O and O—H⋯O hydrogen-bonding interactions that stabilize the three-dimensional crystal structure. The strongest hydrogen bonds are formed between the γ-COOH untis of adjacent glutamate ligands, leading to dimers of the type R               2               2(8) with O⋯O separations of 2.640 (6) Å.In the title compound, [Pd(C DOI: 10.1107/S1600536811035860/wm2526Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination of the Fe2+ cation (site symmetry 2) is octahedral, with four N atoms from four 4,4′-bipyridyl ligands and O atoms from two trans water molecules. Adjacent layers are linked with each other by intermolecular O—H⋯O hydrogen bonds, forming a three-dimensional supramolecular structure. Parts of the nicotinic acid derivative are equally disordered over two sets of sites.In the title compound, {[Fe(C DOI: 10.1107/S1600536811052287/rk2316Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The SmIII atom is coordinated by two O atoms from two bridging anions, four O atoms from two chelating anions and the N atoms of the N-heterocycle in a distorted dodecahedral geometry.The dimeric title compound, [Sm DOI: 10.1107/S1600536811034829/ng5218Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The 4-heptyloxyphenyl groups are twisted with respect to the porphyrin mean plane, the dihedral angles being 88.5 (3) and 79.1 (2)°.In the title compound, [Ni(C DOI: 10.1107/S1600536810041942/fk2026Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Ni—N distances within the square-shaped coordination environment are 1.951 (2) and 1.954 (2) Å. Three terminal C atoms in one of the hexyl groups are disordered over two sets of sites, with site-occupancy factors of 0.615 (13) and 0.385 (13).The molecule of the title compound, [Ni(C DOI: 10.1107/S160053681202226X/bt5904Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Within the pcp ligands, the dihedral angles between the polycyclic skeletons and pendant pyridine rings are 6.2 (2) and 8.3 (2)°. In the crystal, molecules are linked by O—H⋯N and N—H⋯O hydrogen bonds. Several aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.516 (3) Å] are also observed.In the title compound, [Mn(C DOI: 10.1107/S1600536811004569/hb5800Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intermolecular O—H⋯O hydrogen bonds lead to a chain along [010]. Intramolecular N—H⋯O and O—H⋯O hydrogen bonds are observed.In the title compound, [Mn(C DOI: 10.1107/S1600536810048506/hy2382Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal packing is stabilized by intermolecular O—H⋯O and N—H⋯O hydrogen bonds.In the title compound, [Ni(C DOI: 10.1107/S160053681201080X/br2191Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The thiophene ring is rotationally disordered over two orientations in a 1:1 ratio. The crystal packing exhibits weak intermolecular C—H⋯Cl and C—H⋯S hydrogen bonds.In the title compound, [PdCl DOI: 10.1107/S1600536811037214/cv5147Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intermolecular C—H⋯Br hydrogen bonds and π–π stacking between the pyridine rings in the bc plane [centroid–centroid distance = 3.725 (3) Å] are present in the crystal structure.In the title compound, [CoBr DOI: Click here for additional data file.10.1107/S1600536812041980/xu5630Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Bridging by the two anions generates a layer structure parallel to (001); the layers are linked by O—H⋯N and O—H⋯Br hydrogen bonds, forming a three-dimensional network. The lone pair is stereochemically active, resulting in a Ψ-dodecahedral coordination environment for PbII.In the title coordination polymer, [PbBr(C DOI: 10.1107/S1600536812033776/ng5284Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal packing exhibits a short O⋯Br interaction [Br⋯O = 3.185 (3) Å] and a weak intermolecular C—H⋯O contact.The title compound, C DOI: 10.1107/S1600536811010051/fy2003Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The angle between the N atoms in the bypyridine ligand and the metal ion is 56.80 (8)° and the N—C—C—N torsion angle in the bipyridine ligand is 1.7 (4)°. The bipyridine ligand is almost planar, the dihedral angle formed by the intersection of the planes defined by the pyridyl rings being 3.04 (19)°, and the angle between the plane defined by the Ba2+ ion and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bipyridine ligand is 10.2 (3)°. The average Ba—N and Ba—centroid distances are 0.16 and 0.14 Å longer, respectively, than the equivalent distances in the isotypic strontium compound . This difference is in accord with the difference between the ionic radii of 0.16 Å suggested by Shannon .In the title compound, [Ba(C al. 2008. Acta Cryst. 1976, A32, 75 DOI: 10.1107/S1600536813017170/hp2057Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The 6s               2 lone electron pair of the lead(II) ion becomes stereochemically active and is directed towards the apex of this pyramid. The crystal structure of the title compound consists of chains formed by the bis(hinokitiolato)lead(II) molecules situated along the twofold screw axis. The coordination sphere around the lead(II) ion is completed by three additional O atoms, at 2.625 (7), 3.016 (8) and 3.064 (8) Å, from the two neighbouring Pb(hino)2 units. Both isopropyl groups are rotationally disordered.In the title compound, [Pb(C DOI: 10.1107/S1600536810039978/bt5353Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The carboxylate group acts as a bidentate ligand on one AgI atom and as a bridging group for a symmetry-related AgI atom, forming a dimer. Futhermore, the two N atoms of two thiadiazole rings bridge a third symmetry-related AgI atom, forming a six-membered ring. These two frameworks, AgO2Ag and AgN4Ag, extend in three directions, forming a three-dimensionnal polymer. The whole polymer is organized around inversion centers.In the crystal structure of the title compound, [Ag(C DOI: 10.1107/S1600536810027029/dn2580Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the anions form extended chains along the a-axis direction, with C—H⋯N hydrogen bonds linking consecutive anions. The C N bond lengths (and B—C N angles) in the nitrile moities are 1.1201 (19) Å, 178.60 (15)° and 1.1433 (17) Å, 179.45 (15)°, similar to those observed in organic nitriles. A hydrogen bond between a methylene H atom of the cation and the N atom in one of the nitrile groups of the anion is the closest contact between the anion and cation, at 2.52 Å.In the title compound, C DOI: 10.1107/S1600536814004759/lr2122Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536814004759/lr2122Isup3.cdxSupporting information file. DOI: 989485CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The ligand Ni—N distances range from 2.097 (2) to 2.127 (2) Å for the tripodal ligand and from 2.045 (2) to 2.075 (2) Å for the thiocyanate ligands. The dihedral angles between the three pyrazole rings are 59.03 (12), 53.09 (10) and 67.90 (10)°.The title salt, (C DOI: 10.1107/S1600536812024774/tk5107Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


One type of MnII ion is surrounded by five acetate groups and a terminal dimethyl sulfoxide group, while the other lies on a twofold axis and is coordinated by six O atoms from three symmetry-related acetate ions. The acetate anions exhibit three independent bridging modes, which flexibly bridge the MnII ions along the c-axis direction, forming an infinite chain structure; the chains are further interconnected through weak C—H⋯O and C—H⋯S hydrogen-bonding interactions.In the title complex, [Mn DOI: 10.1107/S1600536810042558/pv2332Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The octahedral environment around niobium is slightly distorted with Nb—O distances in the range 1.8603 (15)–2.1083 (15) Å and an Nb—Cl distance of 2.4693 (9) Å. The O—Nb—O angles vary between 80.74 (6) and 100.82 (7)°, while the trans Cl—Nb—O angle is 167.60 (5)°. There are no hydrogen bonds observed, only an intermolecular C—H⋯O interaction.In the title compound, [Nb(CH DOI: 10.1107/S1600536810021719/pv2289Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure contains eight crystallographically unique sites in the asymmetric unit, all on special positions. Two Ba, one Cd and two Bi atoms have site symmetry 4mm, the third Bi atom has mmm. and the O atom has m2 symmetry; the second Cd site (2mm. symmetry) is not fully occupied. The layered structure is complex and can be considered as an intergrowth of two types of slabs, viz. BaCdBiO with the ZrCuSiAs type and BaCd2Bi2 with the CeMg2Si2 type.Ba DOI: 10.1107/S1600536810046283/wm2421Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Cs+ cation is six-coordinated by N atoms from six 5,5′-diazenediylditetrazolide ligands. Each 5,5′-diazenediylditetrazolide ligand is surrounded by 12 Cs+ cations, coordinating through ten N atoms. The Cs+ cations are arranged in a chain along the a-axis direction with a Cs⋯Cs separation of 4.4393 (10) Å. Such coordination leads to the formation of the three-dimensional framework.The asymmetric unit of the title compound, [Cs DOI: 10.1107/S1600536811008312/nk2085Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Dissertauer 2007. Dissert DOI: 10.1107/S1600536811041237/hp2013Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each PrIII ion is further coordinated by two chelating 2,2,6,6-tetramethyl-3,5-heptanedionate (thd−) ligands and one methanol molecule. The distance between the two PrIII ions is 4.273 (5) Å. Intramolecular hydrogen bonds exists between the methanol hydroxy group on one PrIII atom and a chelating O atom of a thd− ligand coordinated to the symmetry-related PrIII atom.In the centrosymmetric dimeric title compound, [Pr DOI: 10.1107/S1600536811040128/su2313Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The nitrate anions form a ring around one pair of double-stacked dications. An intricate three-dimensional N—H⋯O and N—H⋯ hydrogen-bonding network exists in the crystal structure.In the title molecular salt, C DOI: 10.1107/S1600536811042917/ez2262Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811042917/ez2262Isup3.mol            Supplementary material file. DOI: 10.1107/S1600536811042917/ez2262Isup4.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The independent PdII atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl—Pd—P angles ranging from 86.151 (19) to 93.849 (19)° are evident. The effective cone angles for the tris[4-(trifluoromethyl)phenyl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C—H⋯Cl/F interactions create a three-dimensional supramolecular network. Loose packing at two of the –CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628 (15):0.372 (15)].The title compound, [PdCl DOI: Click here for additional data file.10.1107/S1600536812046971/zq2189Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the structure, a crystallographic twofold rotation axis bisects the central C—C bonds of the n-butyl spacers of the designated Schiff base ligands, making symmetry-related dimeric units, which are twisted around CuII atoms in a bis-bidentate coordination mode. In the crystal, these dimeric units are connected through the third bridging Cu—O bonds [2.3951 (13) Å], forming one-dimensional coordination polymers, which propagate along [001]. Furthermore, intermolecular π–π interactions [centroid–centroid distance = 3.811 (1) Å] stabilize the crystal packing.The asymmetric unit of the title coordination polymer, [Cu(C DOI: 10.1107/S1600536811009974/su2262Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure consists of ThO7(OH2)2 tricapped trigonal prisms that share edges, forming [ThO5(OH2)2]n chains along [010]. The edge-sharing ThO7(OH2)2 polyhedra share one edge and five vertices with the V2O7 divanadate anions having a nearly ecliptic conformation parallel to [001]. This results in an open framework with the water molecules located in channels. O—H⋯O hydrogen bonding between water molecules and framework O atoms is observed. Bond-valence-sum calculations are in good agreement with the chemical formula of the title compound.The title compound, Th(V DOI: 10.1107/S1600536811039584/fj2454Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, intermolecular N—H⋯O, C—H⋯O and N—H⋯Br interactions result in a two-dimensional polymeric network extending parallel to (010).In the anion of the title compound, (C DOI: 10.1107/S1600536811018058/ds2093Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5) Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3) Å. The two bromobenzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4)° with the coordination plane.In the title complex, [CuBr DOI: 10.1107/S1600536812021460/ru2034Isup2.cdxSupplementary material file. DOI: 10.1107/S1600536812021460/ru2034Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, the components are linked into a three-dimensional framework by intermolecular O—H⋯O, N—H⋯O and N—H⋯N and weak C—H⋯O hydrogen bonds. In addition, π–π stacking interactions with centroid–centroid distances in the range 3.4809 (7)–3.8145 (6) Å are observed.The asymmetric unit of the title complex, (C DOI: 10.1107/S1600536811027917/lh5282Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII atom and the two Br atoms are located on a threefold axis.In the title compound, [ZnBr(C DOI: 10.1107/S1600536811011809/rn2081Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds help to establish the packing.In the title compound, [Mn(NO DOI: 10.1107/S1600536810030114/hb5561Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anion is disordered over two sets of sites, with refined occupancies of 0.776 (8) and 0.224 (8). The distances from the Fe atom to the centroids of the unsubstituted and substituted cyclopentadienyl (Cp) rings are 1.650 (1) and 1.640 (1) Å, respectively. The Cp rings form a dihedral angle of 2.66 (3)°.The asymmetric unit of the title complex, [Fe(C DOI: 10.1107/S1600536812002176/lh5405Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal structure, weak intermolecular C—H⋯O hydrogen bonds connect molecules into chains along [100] and there are π–π stacking interactions between pairs of chains with a centroid–centroid distance of 3.5485 (15) Å.In the title compound, C DOI: 10.1107/S160053681002979X/lh5093Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The trans-fused cyclohexane and γ-lactone rings of the α-santonin ring system adopt chair and envelope conformations, respectively, whereas the hexadiene ring is approximately planar [maximum deviation = 0.029 (4) Å] and forms a dihedral angle of 62.30 (11)° with the benzene ring. An intramolecular O—H⋯N hydrogen bond is observed.The title compound, C DOI: 10.1107/S1600536812027146/rz2770Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812027146/rz2770Isup3.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angle between the two coordinated five-membered metalla rings is 37.5 (3)°. The molecular configuration is stabilized by two C—H⋯O and two C—H⋯N intramolecular hydrogen bonds. The crystal packing is dominated by van der Waals interactions. Three atoms of the phenyl ring of the benzohydrazidate moiety are disordered over two sets of sites in a 0.625 (18):0.375 (18) ratio.In the title complex, [Cu(C DOI: 10.1107/S1600536811038931/bx2365Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The axial positions are occupied by two O,O′-(o-phenylene)dithiophosphate anions with long Cu⋯S distances of 3.0940 (7) Å. Intermolecular N—H⋯S and C—H⋯O hydrogen bonding is present between the anions and the cation and helps to stabilize the crystal structure.In the title compound, [Cu(C DOI: 10.1107/S1600536810046684/xu5086Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the components are linked via intermolecular O—H⋯O hydrogen bonds, forming layers parallel to (001). Additional stabilization within these layers is provided by π–π [centroid–centroid distances of 3.7848 (9)–4.4231 (9) Å] stacking interactions.The central CuN DOI: 10.1107/S1600536811013808/bq2292Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The resulting helical chains extend along the b axis and are interconnected by extensive O—H⋯O hydrogen-bonding interactions, which also involve the water molecule of solvation, giving a three-dimensional structure.In the title coordination complex, {[Cd(C DOI: 10.1107/S1600536811004867/zs2094Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The apical positions are occupied by two C atoms of 4-fluorobenzyl groups.In the title complex, [Sn(C DOI: 10.1107/S1600536811054274/hp2022Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination about the Mn(II) ions is distorted octahedral with a MnClN4O coordination set.  In the crystal, the polymeric chains are linked by O—H⋯Cl hydrogen bonds, forming a two-dimensional network parallel to (100). A number of C—H⋯Cl and C—H⋯O interactions are also present.The title coordination polymer, {[MnCl(C DOI: 10.1107/S1600536810054383/su2233Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The range of Ag—O bond lengths is 2.169 (2)–2.433 (2) Å, whereas the Ag⋯Ag separations are in the range 2.8674 (4)–3.6256 (5) Å. The 2-methylbenzoate groups are oriented at a dihedral angle of 60.7 (1)° with respect to each other.The crystal structure of the title compound, [Ag DOI: 10.1107/S1600536811016801/ez2241Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The metal atom shows a distorted square-planar coordination environment with selected important geometrical parameters of Rh—P = 2.3237 (6) and 2.3253 (6) Å, Rh—Cl = 2.3724 (6) Å, Rh—C = 1.802 (2) Å, P—Rh—P = 173.42 (2)° and Cl—Rh—C = 179.13 (7)°. Effective cone angles for the two P atoms are 165 and 161°, respectively. Both isopropyl groups and the acetone molecule are disordered with occupancy values of 0.523 (5):0.477 (5), 0.554 (8):0.446 (8) and 0.735 (4):0.265 (4), respectively. The crystal packing is stabilized by weak C—H⋯O and C—H⋯Cl contacts.The title rhodium Vaska-type complex,  DOI: 10.1107/S1600536811033447/zl2392Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-azadithiolate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C—N—C angles around this N atom [331.9 (12)°] indicates sp3 hybridization.The title compound, [Fe DOI: 10.1107/S1600536812006861/lr2050Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CoIII atom is coordinated by one phenolate O, one imine N, and one amine N atom of the tridentate Schiff base ligand, two O atoms of the 2-acetylphenolate anion and one thiocyanate N atom. This results in a fairly regular fac-CoN3O3 octahedral coordination geometry for the metal ion. The dihedral angle between the two benzene rings is 88.3 (3)°.The title mononuclear cobalt(III) complex, [Co(C DOI: 10.1107/S1600536811025116/hb5932Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The components are linked into chains parallel to the a axis by N—H⋯Cl hydrogen bonds.The asymmetric unit of the title compound, (C DOI: 10.1107/S1600536811044230/go2034Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


As the non-coordinating thione S atom is proximate to the Sn atom [Sn⋯S(thione) = 3.1477 (6) and 2.9970 (5) Å for the independent molecules], distortions from the ideal geometry are evident [the widest angle being 120.48 (5)°]. The most notable feature of the crystal packing is the formation of C—H⋯π interactions that lead to the formation of supramolecular layers parallel to (The title compound, [Sn(C DOI: 10.1107/S1600536811053591/qm2044Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The geometry about the Zn atom is distorted tetrahedral, with the largest deviation observed in the magnitude of the Cl—Zn—Cl angle. Similar distortions are observed in the cobalt analogue and related zinc compounds containing metallocyclic rings with more than six members. The copper analogue exhibits a more severe distortion of the metal coordination sphere than is observed in the title compound.The title zinc complex, [ZnCl DOI: 10.1107/S1600536811046368/lr2035Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The structure of katayamalite contains a set of six-membered silicate rings interconnected by sheets of Ca atoms on one side and by an ordered mixture of Li, Ti and K atoms on the other side, forming layers which are stacked normal to (001). From the eight different metal sites, three are located on special positions, viz. one K and one Li atom on twofold rotation axes and one Ca atom on an inversion center. The Raman spectrum of kataymalite shows a band at 3678 cm−1, similar to that observed for hydroxyl-amphiboles, indicating no or very weak hydrogen bonding.The crystal structure of katayamalite, ideally KLikami 1985. Mineral DOI: 10.1107/S1600536813016620/wm2749Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The cation is located on a special position on a twofold rotation axis which passes through the MgII atom and the centroid of the 2,2′-bipyridine ligand. The 2,2′-bipyridine ligands exhibit nearly perfect coplanarity (r.m.s. deviation = 0.0035 Å) . In the crystal, O—H⋯O and C—H⋯O, C—H⋯Br hydrogen bonds and π–π stacking interactions  link the cations and anions into a three-dimensional supramolecular network. One Br atom is disordered over two sites with occupancy factors of 0.55 and 0.45.In the complex cation of the title compound, [Mg(C DOI: 10.1107/S1600536810041474/rk2240Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two 2-ethyl imidazolium cations in the asymmetric unit differ in the orientation of the ethyl group, with N—C—C—C torsion angles of −170.0 (4) and −87.6 (5)°.In the crystal structure of the title salt, (C DOI: 10.1107/S160053681005261X/vm2067Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Two AgI atoms are bridged by one trans-bpe ligand, generating a dinuclear cation. The dinuclear cation is located on a centre of inversion, which is in the middle of the ethylene fragment of the bpe ligand. In the crystal, the pyridyl rings of neighboring dinuclear units are stacked by π–π interactions with centroid–centroid distances of 3.667 (2) and 3.835 (2) Å. The F and O atoms of the CF3SO3               − anions are involved in intermolecular C—H⋯F and C—H⋯O hydrogen-bonding interactions, respectively, with –CH groups from the phtpy ligands.In the title compound, [Ag DOI: 10.1107/S1600536810031776/zl2294Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, weak C—H⋯π interactions occur between adjacent complex cations.In the title compound, [Cu(C For rel al. 1997; Comba e al. 1999; Rudawsk al. 1999.27H26P2)2][GaCl4] = 0.055wR(F2) = 0.159S = 1.0412058 reflections577 parametersH-atom parameters constrainedmax = 0.85 e Å−3Δρmin = −0.76 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812024269/xu5551Isup2.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⋯Br interactions, thereby generating a three-dimensional network.In the title molecular salt, (C DOI: 10.1107/S1600536811034830/hb6385Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each CuI atom displays a tetrahedral coordination environment, formed by one S atom and three N atoms from one 2-(pyridin-2-yldisulfanyl)pyridine and two dicyanamide ligands. The crystal structure is stabilized by C—H⋯N hydrogen bonds, forming a three-dimensional network.In the title compound, [Cu(C DOI: 10.1107/S1600536811002728/zq2085Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of two ZnII atoms, two tetrahydrofuran ligands, one 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate ligand and two half 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate ligands, which are completed by inversion symmetry. One ZnII atom has a distorted trigonal–bipyramidal coordination geometry, while the other has a distorted octahedral geometry. Two independent tetrahydrofuran ligands are each disordered over two sets of sites with occupancy ratios of 0.48 (4):0.52 (4) and 0.469 (17):0.531 (17).The title compound, [Zn DOI: 10.1107/S1600536813031887/is5307Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The Sn(IV) atom shows a distorted trans-C3SnO2 trigonal-bipyramidal coordination and is displaced by 0.113 (2) Å out of the C3Sn girdle in the direction of the covalently bonded O atom. The ring is disordered of two positions with an occupancy of 0.631 (4) for the major occupied site.Adjacent units of the title polymeric complex, [Sn(C DOI: 10.1107/S1600536810028321/bt5300Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric units consists of one Cd2+ cation, which is situated on a center of inversion, as well as one selenocyanate anion and one 3-acetylpyridine ligand in general positions. The metal cations are μ-1,3-bridged via the selenocyanate anions into chains along the a axis.In the crystal structure of the title compound, [Cd(NCSe) DOI: 10.1107/S1600536812018375/bt5897Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The uncoordinating phen molecule is approximately parallel to the 1,10-phenanthrolin-1-ium (Hphen) anion [dihedral angle = 3.3 (4)°]. The centroid–centroid distance of 3.801 (5) Å between pyridine rings suggests the existence of π–π stacking. The crystal structure contains an extensive network of classical O—H⋯O and N—H⋯O and weak C—H⋯O hydrogen bonds. C—H⋯π interactions between phen and 4-hydroxybenzoate is also present in the crystal structure. In the crystal, the uncoordinating phen is equally disordered over two sites about an inversion center.In the title compound, C DOI: 10.1107/S1600536810051767/xu5103Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The SbV atom is in a distorted trigonal–bipyramidal environment with the carboxylate O atoms in axial positions and phenyl C atoms in the equatorial plane. As a result of additional Sb⋯O interactions, one of the C—Sb—C angles is widened to 140.19 (6)°.The asymmetric unit of the title compound, [Sb(C DOI: Click here for additional data file.10.1107/S1600536813004674/yk2083Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The structure represents a second crystal form of the salt, the first being an acetonitrile solvate [Watton :0.1385 (17).The title compound, [Cu(CHtton 2009. Acta Cr DOI: 10.1107/S1600536810042285/fj2351Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII ion is coordinated in a distorted square-planar geometry by the tetradentate ligand. The dihedral angle between the two symmetry-related benzene rings is 47.12 (8)°. In the crystal, pairs of symmetry-related O—H⋯O hydrogen bonds form R               2               2(6) ring motifs. In addition, there are weak intermolecular C—H⋯O hydrogen bonds, and π–π stacking interactions with a centroid–centroid distance of 3.4760 (8) Å.In the title compound, [Ni(C DOI: 10.1107/S1600536811054262/lh5396Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The chains are arranged along the b-axis direction, forming a layer structure extending in the bc plane. O—H⋯O hydrogen bonding between the layers results in the formation of a three-dimensional supramolecular framework. The structure is isotypic with the Zn analogue .The water-coordinated Ni DOI: 10.1107/S1600536812001900/hp2024Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812001900/hp2024Isup4.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The complex was prepared via the nitration of triscobalt(III) with a solution of copper(II) nitrate in glacial acetic acid. The central C atom and the nitro group of one 3-nitropentane-2,4-dionate ligand are disordered over two positions with an occupancy ratio of 0.848 (4):0.152 (4). A second nitro group is also disordered over two orientations with an occupancy ratio of 0.892 (7):0.108 (7). Two of the ligand methyl groups form C—H⋯O interactions with two different nitro groups to form chains running along the c axis. Additional C—H⋯O interactions are found between ligand methyl groups and the cobalt-bound O atoms, also resulting in the formation of chains along the c axis.The structure of the title compound, [Co(C DOI: 10.1107/S160053681200668X/zl2451Isup2.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S160053681200668X/zl2451Isup3.molSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The 1,4-diazoniabicyclo[2.2.2]octane cation is located about a twofold rotation axis. Intermolecular N—H⋯O and O—H⋯O hydrogen bonds link the cations and the anions into a three-dimensional network.In the title compound, (C DOI: 10.1107/S1600536811005368/hy2403Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials: