A three-dimensional Cd^II^ coordination polymer constructed from 1,1'-biphenyl-2,2',5,5'-tetracarboxylate and 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands
Su, Feng; Lu, Li-Ping; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010992

data_2019983
_publ_section_title
;
 A three-dimensional Cd^II^ coordination polymer constructed from
 1,1'-biphenyl-2,2',5,5'-tetracarboxylate and
 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands
;
_journal_coeditor_code           OV3059
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010992
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cd2 (C16 H6 O8) (C12 H10 N4)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C40 H28 Cd2 N8 O9, 2(H2 O)'
_chemical_formula_sum            'C40 H32 Cd2 N8 O11'
_chemical_formula_weight         1025.54
_chemical_name_systematic
'Poly[[aqua(\m~5~-1,1'-biphenyl-2,2',5,5'-tetracarboxylato)bis[\m~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene]dicadmium(II)] dihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8742(5)
_cell_length_b                   16.5419(6)
_cell_length_c                   18.5356(9)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.26
_cell_volume                     3983.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015),
DIAMOND (Brandenburg, 2005),
Mercury (Macrae <i>et al.</i>,  2006) and
OLEX (Dolomanov <i>et al.</i>,  2003)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54041
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_correction_T_min  0.7636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+2.4969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                7638
_reflns_number_total             9970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3059sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019983
_cod_database_fobs_code          2019983