The 2:1 charge-transfer complex of 4,6-dimethyldibenzothiophene and 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane
Fujii, Takuya; Yamakado, Hideo; IUCrData 3 (2018) x180077–; doi:10.1107/S2414314618000779

data_1548727
_publ_section_title
;
 The 2:1 charge-transfer complex of 4,6-dimethyldibenzothiophene and
 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane
;
_journal_coeditor_code           IS4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180077
_journal_paper_doi               10.1107/S2414314618000779
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '2C14 H12 S, C12 F4 N4'
_chemical_formula_moiety         '2(C14 H12 S), C12 F4 N4'
_chemical_formula_sum            'C40 H24 F4 N4 S2'
_chemical_formula_weight         700.77
_chemical_name_common
;
Bis(4,6-dimethyldibenzothiophene)
7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane
;
_chemical_name_systematic
;Bis[6,10-dimethyl-8-thiatricyclo[7.4.0.0^2,7^]trideca-1(9),2,4,6,10,12-hexaene]
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.400(2)
_cell_angle_beta                 90.010(3)
_cell_angle_gamma                108.607(3)
_cell_formula_units_Z            1
_cell_length_a                   7.570(2)
_cell_length_b                   10.206(3)
_cell_length_c                   11.549(4)
_cell_measurement_reflns_used    2475
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.69
_cell_volume                     767.8(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6222
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.245
_diffrn_reflns_theta_min         3.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2887
_reflns_number_total             3311
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1548727
_cod_database_fobs_code          1548727
_shelx_hkl_checksum              14697
_shelx_res_checksum              8016