9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride
Uludağ, Nesimi; Ateş, Murat; Çaylak Delibaş, Nagihan; Çelik, Ömer; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o771–; doi:10.1107/S1600536813010349

data_2238039
_publ_section_title
;
 9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride
;
_journal_coeditor_code           SU2587
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o771
_journal_paper_doi               10.1107/S1600536813010349
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H16 N2 S4'
_chemical_formula_moiety         'C26 H16 N2 S4'
_chemical_formula_sum            'C26 H16 N2 S4'
_chemical_formula_weight         484.69
_chemical_name_common
;
9-[<i>N</i>-(carbazol-9-yl)(carbothioyldisulfanyl)carbothioyl]carbazole
;
_chemical_name_systematic
;
9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9207(2)
_cell_length_b                   14.9355(4)
_cell_length_c                   18.1494(5)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      6.20
_cell_volume                     1062.79(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5384
_diffrn_reflns_theta_full        35.05
_diffrn_reflns_theta_max         35.05
_diffrn_reflns_theta_min         5.98
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.474
_refine_ls_abs_structure_details 'Flack (1983), 1548 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0000P)^2^+0.8920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                2471
_reflns_number_total             4100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2587.cif
_cod_data_source_block           I
_cod_database_code               2238039
_cod_database_fobs_code          2238039