<i>catena</i>-Poly[[bis(benzimidazole-κ<i>N</i>)cadmium(II)]-μ-benzene-1,4-dicarboxylato]
Yun-Cheng Cui; Xiu-Mei Li; Jia-Jun Wang; Bo Liu; Acta Crystallographica Section E 62 (2006) m3071–m3072; doi:10.1107/S1600536806043492

data_2211066
_publ_section_title
<i>catena</i>-Poly[[bis(benzimidazole-\k<i>N</i>)cadmium(II)]-\m-benzene-1,4-dicarboxylato]
_journal_coeditor_code           HY2015
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3071
_journal_page_last               m3072
_journal_paper_doi               10.1107/S1600536806043492
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C7 H6 N2)2 (C8 H4 O4)]'
_chemical_formula_moiety         'C22 H16 Cd N4 O4'
_chemical_formula_sum            'C22 H16 Cd N4 O4'
_chemical_formula_weight         512.79
_chemical_name_systematic        dicarboxylato]
_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                 114.203(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.395(11)
_cell_length_b                   7.254(4)
_cell_length_c                   18.210(11)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.11
_cell_volume                     2096(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10973
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0321P)^2^+0.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3400
_reflns_number_total             4119
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2211066
_cod_database_fobs_code          2211066