Cd^II^ and Co^II^ coordination polymers constructed from benzene-1,4-dicarboxylic acid and 2-(pyridin-3-yl)-1<i>H</i>-benzimidazole ligands
Chen, Xiao-Hua; Huang, Hua; Yang, Ming-Xing; Chen, Li-Juan; Lin, Shen; Acta Crystallographica Section C 70 (2014) 488–492; doi:10.1107/S2053229614007992

data_2019510
_publ_section_title
;
 Cd^II^ and Co^II^ coordination polymers constructed from
 benzene-1,4-dicarboxylic acid and
 2-(pyridin-3-yl)-1<i>H</i>-benzimidazole ligands
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              488
_journal_page_last               492
_journal_paper_doi               10.1107/S2053229614007992
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C12 H9 N3) (H2 O)]'
_chemical_formula_moiety         'C20 H15 Cd N3 O5'
_chemical_formula_sum            'C20 H15 Cd N3 O5'
_chemical_formula_weight         489.75
_chemical_name_systematic
Poly[aqua(\m~3~-benzene-1,4-dicarboxylato-\k^5^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^:<i>O</i>^4^,<i>O</i>^4'^)[2-(pyridin-3-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole]cadmium(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.842(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.409(4)
_cell_length_b                   8.564(2)
_cell_length_c                   15.535(4)
_cell_measurement_reflns_used    3841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.82
_cell_volume                     1779.9(8)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13592
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SMART; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.992
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3841
_reflns_number_total             4023
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3128sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2019510--2019511.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019510
_cod_database_fobs_code          2019510