Dichloridobis{2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole-κ<i>N</i>^3^}zinc(II)
Zhang, Wei-Peng; Zhang, Jiao-Lin; Hao, Bao-Lian; Yang, Huai-Xia; Acta Crystallographica Section E 69 (2013) m241–; doi:10.1107/S1600536813008283

data_2237938
_publ_section_title
;
 Dichloridobis{2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}zinc(II)
;
_journal_coeditor_code           LH5599
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m241
_journal_paper_doi               10.1107/S1600536813008283
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn Cl2 (C10 H9 N5)2]'
_chemical_formula_moiety         'C20 H18 Cl2 N10 Zn'
_chemical_formula_sum            'C20 H18 Cl2 N10 Zn'
_chemical_formula_weight         534.73
_chemical_name_systematic
Dichloridobis{2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}zinc(II)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.571(2)
_cell_length_b                   14.109(3)
_cell_length_c                   16.357(6)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8605
_cell_measurement_theta_min      2.0540
_cell_volume                     2288.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15780
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.7947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC Inc., 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0318P)^2^+1.7955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3396
_reflns_number_total             4234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5599.cif
_cod_data_source_block           I
_cod_original_cell_volume        2288.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237938
_cod_database_fobs_code          2237938