Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure
Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R.; Acta Crystallographica Section C 73 (2017) 319–324; doi:10.1107/S2053229617003035

data_2020737
_publ_section_title
;
 Crystal structure of
 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole:
 distortion from a hypothetical higher-symmetry structure
;
_journal_coeditor_code           YF3115
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              319
_journal_page_last               324
_journal_paper_doi               10.1107/S2053229617003035
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C30 H18 N4 S'
_chemical_formula_moiety         'C30 H18 N4 S'
_chemical_formula_sum            'C30 H18 N4 S'
_chemical_formula_weight         466.54
_chemical_name_systematic
;
5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.4510(10)
_cell_angle_beta                 94.1870(10)
_cell_angle_gamma                112.3440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3617(8)
_cell_length_b                   8.7261(8)
_cell_length_c                   8.8590(8)
_cell_measurement_reflns_used    6909
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      2.42
_cell_volume                     568.69(9)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX (Dolomanov <i>et al.</i>,
2003)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.069
_diffrn_reflns_theta_min         2.417
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3101 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.038(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0711P)^2^+0.0117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                6746
_reflns_number_total             7051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3115sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020737--2020738.cif.'
_cod_database_code               2020737
_cod_database_fobs_code          2020737
_shelx_hkl_checksum              5921
_shelx_res_checksum              62041