Three one-dimensional coordination polymers based on 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1<i>H</i>-benzimidazole and Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
Li, Ai-Guo; Liu, Qi-Kui; Li, Yan-An; Liu, Zhi-Xian; Dong, Yu-Bin; Acta Crystallographica Section C 70 (2014) 37–42; doi:10.1107/S2053229613031598

data_2019412
_publ_section_title
;
 Three one-dimensional coordination polymers based on
 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1<i>H</i>-benzimidazole and
 Hg<i>X</i>~2~ (<i>X</i> = Cl, Br and I)
;
_journal_coeditor_code           GZ3240
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              37
_journal_page_last               42
_journal_paper_doi               10.1107/S2053229613031598
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Br2 (C26 H20 N6)]'
_chemical_formula_moiety         'C26 H20 Br2 Hg N6'
_chemical_formula_sum            'C26 H20 Br2 Hg N6'
_chemical_formula_weight         776.89
_chemical_name_systematic
<i>catena</i>-Poly[[dibromidomercury(II)]-\m-1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1<i>H</i>-benzimidazole]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.796(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.494(8)
_cell_length_b                   6.006(2)
_cell_length_c                   17.306(6)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.865
_cell_measurement_theta_min      2.366
_cell_volume                     2532.9(15)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6393
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    9.259
_exptl_absorpt_correction_T_max  0.4578
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2101
_reflns_number_total             2387
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3240sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        2532.8(15)
_cod_original_sg_symbol_Hall     -c2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019412
_cod_database_fobs_code          2019412