3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine and its one-dimensional polymeric complex with HgCl~2~
Li, Yan-an; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section C 68 (2012) m152–m155; doi:10.1107/S0108270112019233

data_2018504
_publ_section_title
;
 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine
 and its one-dimensional polymeric complex with HgCl~2~
;
_journal_coeditor_code           OV3013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m152
_journal_page_last               m155
_journal_paper_doi               10.1107/S0108270112019233
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C30 H24 N8)] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C30 H24 Cl2 Hg N8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H25 Cl3 Hg N8'
_chemical_formula_weight         810.53
_chemical_name_systematic
;
<i>catena</i>-poly[[[dichloridomercury(II)]-\m-3,5-bis{4-[(benzimidazol-1-
yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine] dichloromethane hemisolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.586(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.627(3)
_cell_length_b                   10.6199(18)
_cell_length_c                   20.082(3)
_cell_measurement_reflns_used    5424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.932
_cell_measurement_theta_min      2.204
_cell_volume                     3249.8(9)
_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_detector_area_resol_mean 8.33
_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       '\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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16724
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.2803
_exptl_absorpt_correction_T_min  0.2388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.9206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4599
_reflns_number_total             6097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3013.cif
_cod_data_source_block           II
_cod_original_cell_volume        3249.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.5 H25 Cl3 Hg1 N8'
_cod_database_code               2018504
_cod_database_fobs_code          2018504