4-Phenyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione
Owczarzak, Anita M.; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) o1686–; doi:10.1107/S1600536812020090

data_2235179
_publ_section_title
;
 4-Phenyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           NK2157
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1686
_journal_paper_doi               10.1107/S1600536812020090
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H8 N2 S'
_chemical_formula_moiety         'C9 H8 N2 S'
_chemical_formula_sum            'C9 H8 N2 S'
_chemical_formula_weight         176.23
_chemical_name_systematic
;
4-Phenyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 91.858(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.7578(5)
_cell_length_b                   11.8071(5)
_cell_length_c                   25.1339(18)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9305
_cell_measurement_theta_min      2.4274
_cell_volume                     3487.4(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
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_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), 1447 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
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_refine_ls_number_reflns         5247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+5.3460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4168
_reflns_number_total             5247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2157.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235179
_cod_database_fobs_code          2235179