2-<i>n</i>-Butyl-6-chloro-1-(2,4-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazole–2-<i>n</i>-butyl-5-chloro-1-(2,4-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazole (0.759/0.241)
Abdireymov, K. B.; Mukhamedov, N. S.; Okmanov, R. Ya.; Ayimbetov, M. J.; Tashkhodjaev, B.; Acta Crystallographica Section E 67 (2011) o3345–o3346; doi:10.1107/S1600536811047957

data_2232785
_publ_section_title
;
 2-<i>n</i>-Butyl-6-chloro-1-(2,4-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazole--2-<i>n</i>-butyl-5-chloro-1-(2,4-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazole
 (0.759/0.241)
;
_journal_coeditor_code           IM2330
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3345
_journal_page_last               o3346
_journal_paper_doi               10.1107/S1600536811047957
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'0.7590.241 C19 H21 Cl N2 O2 S, 0.2410.241 C19 H21 Cl N2 O2 S'
_chemical_formula_moiety
'0.759(0.241 C19 H21 Cl N2 O2 S), 0.241(0.241 C19 H21 Cl N2 O2 S)'
_chemical_formula_sum            'C19 H21 Cl N2 O2 S'
_chemical_formula_weight         376.89
_chemical_melting_point_lt       381(9)
_chemical_name_systematic
;
2-<i>n</i>-Butyl-6-chloro-1-(2,4-dimethylphenylsulfonyl)-1<i>H</i>-
benzimidazole--2-<i>n</i>-butyl-5-chloro-1-(2,4-dimethylphenylsulfonyl)-
1<i>H</i>-benzimidazole (0.759/0.241)
;
_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           SHELXL-97
_cell_angle_alpha                71.29(3)
_cell_angle_beta                 78.38(3)
_cell_angle_gamma                76.75(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7340(17)
_cell_length_b                   10.251(2)
_cell_length_c                   11.390(2)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     931.1(4)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'STOE STADI4 4-circle-diffractometer D092'
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
; Scan width (omega) = 1.56 - 1.80, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2722
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        10.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  0.5511
_exptl_absorpt_correction_T_min  0.2504
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.449
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0919P)^2^+1.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                2460
_reflns_number_total             2714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2330.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.1(3)
_cod_database_code               2232785
_cod_database_fobs_code          2232785