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_2019410
_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          'C26 H20 N6'
_chemical_formula_moiety         'C26 H20 N6'
_chemical_formula_sum            'C26 H20 N6'
_chemical_formula_weight         416.48
_chemical_name_systematic
;
1,1'-Bis(pyridin-4-ylmethyl)-2,2'-bi-1<i>H</i>-benzimidazole
;
_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                106.389(5)
_cell_angle_beta                 103.167(5)
_cell_angle_gamma                98.409(5)
_cell_formula_units_Z            2
_cell_length_a                   10.094(4)
_cell_length_b                   10.183(4)
_cell_length_c                   10.972(4)
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.591
_cell_measurement_theta_min      2.413
_cell_volume                     1026.4(7)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5451
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                2341
_reflns_number_total             3762
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3240sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1026.4(6)
_cod_database_code               2019410