6-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazole-1-thione
Archana, R.; Prabakaran, K.; Rajendra Prasad, K. J.; Thiruvalluvar, A.; Butcher, R. J.; Acta Crystallographica Section E 67 (2011) o1642–; doi:10.1107/S1600536811019246

data_2230883
_publ_section_title
;
 6-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazole-1-thione
;
_journal_coeditor_code           TK2746
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1642
_journal_paper_doi               10.1107/S1600536811019246
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H13 N S'
_chemical_formula_moiety         'C13 H13 N S'
_chemical_formula_structural     'C13 H13 N S'
_chemical_formula_sum            'C13 H13 N S'
_chemical_formula_weight         215.31
_chemical_melting_point          356
_chemical_name_common            carbazole
_chemical_name_systematic
;
6-Methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazole-1-thione
;
_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                115.009(7)
_cell_angle_beta                 104.901(6)
_cell_angle_gamma                98.074(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0846(4)
_cell_length_b                   9.5287(7)
_cell_length_c                   9.6384(6)
_cell_measurement_reflns_used    2595
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.6139
_cell_measurement_theta_min      5.3389
_cell_volume                     546.28(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3471
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.77
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0834P)^2^+0.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                1924
_reflns_number_total             2102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2746.cif
_cod_data_source_block           I
_cod_database_code               2230883
_cod_database_fobs_code          2230883