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_2020738
_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, 0.125H2 O1'
_chemical_formula_moiety         'C30 H18 N4 S, 0.125(H2 O1)'
_chemical_formula_sum            'C30 H18.25 N4 O0.12 S'
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_chemical_name_systematic
;
5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole 0.125-hydrate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_length_c                   26.799(3)
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_cell_measurement_temperature    215(2)
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_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)
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_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0310
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_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.169
_diffrn_reflns_theta_min         1.565
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yelllow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13333
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+5.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                10976
_reflns_number_total             13333
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020737--2020738.cif.'
_cod_original_cell_volume        9027.7(14)
_cod_database_code               2020738
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