1,2-Dihydro-9<i>H</i>-carbazole-4(3<i>H</i>)-thione
Phelan, W. Adam; Ngu-Schwemlein, Maria; Fronczek, Frank R.; McLaughlin, Mark L.; Watkins, Steven F.; Acta Crystallographica Section E 67 (2011) o757–; doi:10.1107/S1600536811006623

data_2229646
_publ_section_title
;
 1,2-Dihydro-9<i>H</i>-carbazole-4(3<i>H</i>)-thione
;
_journal_coeditor_code           FL2336
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o757
_journal_paper_doi               10.1107/S1600536811006623
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H11 N S'
_chemical_formula_moiety         'C12 H11 N S'
_chemical_formula_sum            'C12 H11 N S'
_chemical_formula_weight         201.28
_chemical_melting_point          447.0(10)
_chemical_name_systematic
;
1,2-Dihydro-9<i>H</i>-carbazole-4(3<i>H</i>)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.599(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6353(14)
_cell_length_b                   12.1395(15)
_cell_length_c                   9.5808(14)
_cell_measurement_reflns_used    3145
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.8
_cell_volume                     971.9(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6145
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.4607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2915
_reflns_number_total             3305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229646
_cod_database_fobs_code          2229646