Two one-dimensional coordination polymers generated from a new benzimidazole bridging ligand and Cd<i>X</i>~2~ (<i>X</i> = Br and I)
Zhang, Yue-Feng; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 476–479; doi:10.1107/S0108270113006471

data_2018944
_publ_section_title
;
 Two one-dimensional coordination polymers generated from a new
 benzimidazole bridging ligand and Cd<i>X</i>~2~ (<i>X</i> = Br and I)
;
_journal_coeditor_code           EG3111
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               479
_journal_paper_doi               10.1107/S0108270113006471
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd Br2 (C24 H18 N4)] , H2 O'
_chemical_formula_moiety         'C24 H18 Br2 Cd N4, H2 O'
_chemical_formula_sum            'C24 H20 Br2 Cd N4 O'
_chemical_formula_weight         652.66
_chemical_name_systematic
'<i>catena</i>-Poly[[[dibromidocadmium(II)]-\m~3~-1-[(pyridin-3-yl)methyl]-2-[4-(pyridin-3-yl)phenyl]-1<i>H</i>-benzimidazole] monohydrate]'
_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           SHELXL97
_cell_angle_alpha                101.504(3)
_cell_angle_beta                 107.424(3)
_cell_angle_gamma                99.561(3)
_cell_formula_units_Z            2
_cell_length_a                   9.379(2)
_cell_length_b                   10.023(2)
_cell_length_c                   13.773(3)
_cell_measurement_reflns_used    3305
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.075
_cell_measurement_theta_min      2.284
_cell_volume                     1174.7(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6132
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_T_max  0.6230
_exptl_absorpt_correction_T_min  0.3752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+1.6163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3348
_reflns_number_total             4256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3111.cif
_cod_data_source_block           I
_cod_original_cell_volume        1174.7(5)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2018944