Synthesis, characterization, crystal structures and thermal and photoluminescence studies of dimethylpyrazine-carboxylate mixed ligand silver(i) coordination polymers with various multinuclear silver units
Wang, Zhan-Hui; Wang, Dan-Feng; Zhang, Ting; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 16 (2014) 5028–; doi:10.1039/c4ce00072b

data_7215454
_publ_section_title
;
 Synthesis, characterization, crystal structures and thermal and
 photoluminescence studies of dimethylpyrazine-carboxylate mixed ligand
 silver(i) coordination polymers with various multinuclear silver units
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/c4ce00072b
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H24 Ag4 N4 O8'
_chemical_formula_sum            'C28 H24 Ag4 N4 O8'
_chemical_formula_weight         975.99
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-26
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.687(2)
_cell_length_b                   14.880(3)
_cell_length_c                   13.809(4)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.45
_cell_volume                     2812.4(11)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.291
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4801
_reflns_number_total             6424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00072b2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7215452--7215458.cif.'
_cod_database_code               7215454
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14(0.033) H9(0.039) H1(0.03) H11(0.039) H2(0.032) H18(0.037)
 H20(0.033) H21A(0.052) H21B(0.052) H21C(0.052) H23(0.033) H24(0.037)
 H26(0.039) H27(0.043) H29(0.035) H4A(0.053) H4B(0.053) H4C(0.053) H5A(0.058)
 H5B(0.058) H5C(0.058) H8A(0.063) H8B(0.063) H8C(0.063)
 Fixed X: H14(-0.0516) H9(-0.0707) H1(0.1331) H11(0.0722) H2(0.2166) H18(-
 0.0905) H20(-0.1942) H21A(0.2429) H21B(0.1307) H21C(0.1686) H23(0.1938)
 H24(0.1514) H26(0.1588) H27(-0.0822) H29(-0.1074) H4A(0.1891) H4B(0.208)
 H4C(0.1008) H5A(-0.1173) H5B(-0.0642) H5C(-0.1777) H8A(0.1664) H8B(0.0547)
 H8C(0.089)
 Fixed Y: H14(0.4622) H9(0.3094) H1(0.9825) H11(0.8833) H2(0.7879) H18(0.2573)
 H20(1.0601) H21A(0.3869) H21B(0.3663) H21C(0.4645) H23(0.7326) H24(0.477)
 H26(0.5893) H27(1.0034) H29(0.51) H4A(0.2564) H4B(0.2272) H4C(0.2378)
 H5A(0.753) H5B(0.7714) H5C(0.7833) H8A(1.0844) H8B(1.1077) H8C(1.0087)
 Fixed Z: H14(1.0024) H9(0.9737) H1(0.7243) H11(1.2227) H2(0.4742) H18(0.8174)
 H20(0.9435) H21A(0.982) H21B(0.9869) H21C(1.0039) H23(0.6285) H24(0.6064)
 H26(0.7177) H27(0.8328) H29(0.7222) H4A(0.8895) H4B(0.7821) H4C(0.8202)
 H5A(0.6736) H5B(0.575) H5C(0.5829) H8A(0.9533) H8B(0.9527) H8C(0.9344)
;