2-Benzylsulfanyl-1<i>H</i>-benzimidazole
Yavo, Edi Aimé; Kakou-Yao, R.; Coulibaly, Siomenan; Abou, Akoun; Tenon, A. Jules; Acta Crystallographica Section E 63 (2007) o4551–o4551; doi:10.1107/S1600536807055687

data_2216346
_publ_section_title
;
 2-Benzylsulfanyl-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           CF2161
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4551
_journal_page_last               o4551
_journal_paper_doi               10.1107/S1600536807055687
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H12 N2 S1'
_chemical_formula_moiety         'C14 H12 N2 S1'
_chemical_formula_sum            'C14 H12 N2 S'
_chemical_formula_weight         240.33
_chemical_melting_point          397
_chemical_name_systematic
;
2-Benzylsulfanyl-1<i>H</i>-benzimidazole
;
_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           CRYSTALS_ver_12.50
_cell_angle_alpha                90
_cell_angle_beta                 91.084(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.373(7)
_cell_length_b                   9.807(5)
_cell_length_c                   9.942(3)
_cell_measurement_reflns_used    8533
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.071
_cell_measurement_theta_min      1.646
_cell_volume                     1206.2(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8533
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_min         1.646
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9341
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000223
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w
 =
[1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[168T~0~(x)+239T~1~(x)+121T~2~(x)+25.6T~3~(x)]
 where T~i~ are Chebychev polynomials and x = F~c~/F~max~ (Prince, 1982;
 Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1988
_reflns_number_total             2236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C14 H12 N2 S1'
_cod_database_code               2216346
_cod_database_fobs_code          2216346