1-(2-Chlorobenzyl)-2-(2-chlorophenyl)-1<i>H</i>-benzimidazole
Fang-Fang Jian; Huan-Qing Yu; Yuan-Biao Qiao; Pu-Su Zhao; Hai-Lian Xiao; Acta Crystallographica Section E 62 (2006) o3608–o3609; doi:10.1107/S1600536806028716

data_2210047
_publ_section_title
;
 1-(2-Chlorobenzyl)-2-(2-chlorophenyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           AT2062
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3608
_journal_page_last               o3609
_journal_paper_doi               10.1107/S1600536806028716
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H14 Cl2 N2'
_chemical_formula_moiety         'C20 H14 Cl2 N2'
_chemical_formula_sum            'C20 H14 Cl2 N2'
_chemical_formula_weight         353.23
_chemical_name_systematic
;
1-(2-Chlorobenzyl)-2-(2-chlorophenyl)-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
_cell_angle_alpha                90.29(3)
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                115.61(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1302(18)
_cell_length_b                   9.6848(19)
_cell_length_c                   10.862(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     852.9(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3969
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0343P)^2^+0.5463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3113
_reflns_number_total             3388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2062.cif
_cod_data_source_block           I
_cod_database_code               2210047
_cod_database_fobs_code          2210047