1,1',3,3'-Tetramesitylquinobis(imidazole)-2,2'-dithione
Selvakumar, Jayaraman; Arumugam, Kuppuswamy; IUCrData 4 (2019) x191268–; doi:10.1107/S2414314619012689

data_1552355
_publ_section_title
;
 1,1',3,3'-Tetramesitylquinobis(imidazole)-2,2'-dithione
;
_journal_coeditor_code           ZQ4037
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191268
_journal_paper_doi               10.1107/S2414314619012689
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C44 H44 N4 O2 S2'
_chemical_formula_moiety         'C44 H44 N4 O2 S2'
_chemical_formula_sum            'C44 H44 N4 O2 S2'
_chemical_formula_weight         724.9772
_chemical_name_common
;
1,1',3,3'-Tetramesitylquinobis(imidazole)-2,2'-dithione
[+solvent]
;
_chemical_name_systematic
;
5,11-Disulfanylidene-4,6,10,12-tetrakis(2,4,6-trimethylphenyl)-4,6,10,12-\
tetraazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-diene-2,8-dione
[+solvent]
;
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   18.1038(11)
_cell_length_b                   18.1038(11)
_cell_length_c                   18.1038(11)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.76
_cell_volume                     5933.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82590
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0406P)^2^+16.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                1074
_reflns_number_total             1249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4037sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5933.5(11)
_cod_database_code               1552355
_cod_database_fobs_code          1552355
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              67136
_shelx_res_checksum              75711
_shelx_fab_checksum              67067