A coordination polymer of Cd^II^ with benzene-1,3-dicarboxylate and 1,4-bis[1-(2-pyridylmethyl)benzimidazol-2-yl]butane
Zhang, Wei-Ping; Zhao, Wen-Xiu; Cui, Gui-Hua; Dong, Shun-Fu; Acta Crystallographica Section E 65 (2009) m1460–; doi:10.1107/S1600536809043360

data_2224047
_publ_section_title
;
 A coordination polymer of Cd^II^ with benzene-1,3-dicarboxylate and
 1,4-bis[1-(2-pyridylmethyl)benzimidazol-2-yl]butane
;
_journal_coeditor_code           VM2007
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1460
_journal_paper_doi               10.1107/S1600536809043360
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C30 H28 N6)]'
_chemical_formula_moiety         'C38 H32 Cd N6 O4'
_chemical_formula_sum            'C38 H32 Cd N6 O4'
_chemical_formula_weight         749.10
_chemical_name_systematic
;
<i>catena</i>-poly[[{1,4-bis[1-(2-pyridylmethyl)benzimidazol-2-
yl]butane}cadmium(II)]-\m-benzene-1,3-dicarboxylato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.569(2)
_cell_angle_beta                 97.412(2)
_cell_angle_gamma                107.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   8.999(4)
_cell_length_b                   10.094(5)
_cell_length_c                   19.135(9)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1641.7(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0618P)^2^+0.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                5023
_reflns_number_total             7395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2007.cif
_cod_data_source_block           I
_cod_database_code               2224047
_cod_database_fobs_code          2224047