Three isomorphous two-dimensional coordination polymers generated from a benzimidazole bridging ligand and Zn<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
Zhang, Yue-Feng; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 367–371; doi:10.1107/S0108270113005982

data_2018887
_publ_section_title
;
 Three isomorphous two-dimensional coordination polymers generated from a
 benzimidazole bridging ligand and Zn<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
;
_journal_coeditor_code           BG3155
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              367
_journal_page_last               371
_journal_paper_doi               10.1107/S0108270113005982
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C26 H18 N3 O2) Br]'
_chemical_formula_moiety         'C26 H18 Br N3 O2 Zn'
_chemical_formula_sum            'C26 H18 Br N3 O2 Zn'
_chemical_formula_weight         549.71
_chemical_name_systematic
<i>catena</i>-Poly[bromido(\m~3~-4-{2-[3-(pyridin-4-yl)phenyl]-1<i>H</i>-benzimidazol-1-ylmethyl}benzoato)zinc(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.568(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.046(4)
_cell_length_b                   10.276(3)
_cell_length_c                   17.437(5)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.898
_cell_measurement_theta_min      2.560
_cell_volume                     2251.9(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11194
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_correction_T_min  0.7413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                2162
_reflns_number_total             4005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3155.cif
_cod_data_source_block           II
_cod_original_cell_volume        2252.0(12)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2018887
_cod_database_fobs_code          2018887