Dichloridobis{1-[(2-methylbenzimidazol-1-yl-κ<i>N</i>^3^)methyl]benzotriazole}zinc
Song, Lianqing; Zhao, Meihong; Cui, Guoshi; Gao, Jianghua; Lin, Lin; Acta Crystallographica Section E 68 (2012) m1179–; doi:10.1107/S160053681203526X

data_2236576
_publ_section_title
;
 Dichloridobis{1-[(2-methylbenzimidazol-1-yl-\k<i>N</i>^3^)methyl]benzotriazole}zinc
;
_journal_coeditor_code           RK2368
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1179
_journal_paper_doi               10.1107/S160053681203526X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Cl2 (C15 H13 N5)2]'
_chemical_formula_moiety         'C30 H26 Cl2 N10 Zn'
_chemical_formula_sum            'C30 H26 Cl2 N10 Zn'
_chemical_formula_weight         662.90
_chemical_name_systematic
;
Dichloridobis{1-[(2-methylbenzimidazol-1-yl-
\k<i>N</i>^3^)methyl]benzotriazole}zinc
;
_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                 99.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.721(4)
_cell_length_b                   12.617(4)
_cell_length_c                   14.728(3)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8565
_cell_measurement_theta_min      2.0780
_cell_volume                     2884.3(13)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXS97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w 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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17560
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.7974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0749P)^2^+0.7625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2977
_reflns_number_total             3423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236576
_cod_database_fobs_code          2236576