Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order–disorder theory
Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes; Acta Crystallographica Section B 68 (2012) 667–676; doi:10.1107/S0108768112039651

data_2105306
_publ_section_title
;
 Solvatomorphism of
 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]:
 isostructurality, modularity and order--disorder theory
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              667
_journal_page_last               676
_journal_paper_doi               10.1107/S0108768112039651
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'C52 H40 N4 O3 S3'
_chemical_formula_weight         865.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.1313(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5233(4)
_cell_length_b                   11.2845(4)
_cell_length_c                   29.4786(10)
_cell_measurement_reflns_used    71107
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.1
_cell_measurement_theta_min      2.7
_cell_volume                     4155.1(2)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            217035
_diffrn_reflns_theta_full        38.47
_diffrn_reflns_theta_max         38.51
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.3825
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    160
_refine_ls_number_parameters     559
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0406
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                15423
_reflns_number_total             22872
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ry5046.cif
_cod_data_source_block           sesqui_dioxane
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               2105306
_cod_database_fobs_code          2105306