Crystal structure determination, Hirshfeld surface analysis and energy frameworks of 6-phenylsulfonyl-6<i>H</i>-thieno[3,2-<i>c</i>]carbazole
Mohamooda Sumaya, U.; Sankar, E.; Arasambattu MohanaKrishnan, K.; Biruntha, K.; Usha, G.; Acta Crystallographica Section E 74 (2018) 878–883; doi:10.1107/S2056989018007971

data_2242516
_publ_section_title
;
 Crystal structure determination, Hirshfeld surface analysis and energy
 frameworks of 6-phenylsulfonyl-6<i>H</i>-thieno[3,2-<i>c</i>]carbazole
;
_journal_coeditor_code           FY2128
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              878
_journal_page_last               883
_journal_paper_doi               10.1107/S2056989018007971
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C20 H13 N O2 S2'
_chemical_formula_sum            'C20 H13 N O2 S2'
_chemical_formula_weight         363.43
_chemical_name_common            6-(Phenylsulfonyl)-6H-thieno[3,2-c]carbazole
_chemical_name_systematic
;
6-Phenylsulfonyl-6<i>H</i>-thieno[3,2-<i>c</i>]carbazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.571(5)
_cell_angle_beta                 88.496(6)
_cell_angle_gamma                86.144(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6461(8)
_cell_length_b                   9.8772(9)
_cell_length_c                   11.2191(12)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.834
_cell_measurement_theta_min      2.410
_cell_volume                     806.54(14)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.419
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2458
_reflns_number_total             3174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2128sup1.cif
_cod_data_source_block           I
_cod_database_code               2242516
_cod_database_fobs_code          2242516
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              28009
_shelx_res_checksum              64548