The bis(ethylenedithio)tetrathiafulvalene-based ionic charge-transfer complex with 2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone
Nakagawa, Yuki; Takahashi, Yukihiro; Harada, Jun; Inabe, Tamotsu; Acta Crystallographica Section C 69 (2013) 400–402; doi:10.1107/S0108270113003685

data_2018934
_publ_section_title
;
 The bis(ethylenedithio)tetrathiafulvalene-based ionic charge-transfer
 complex with 2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone
;
_journal_coeditor_code           UK3064
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              400
_journal_page_last               402
_journal_paper_doi               10.1107/S0108270113003685
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 Cl2 N2 O2, C10 H8 S8'
_chemical_formula_moiety         'C8 Cl2 N2 O2, C10 H8 S8'
_chemical_formula_sum            'C18 H8 Cl2 N2 O2 S8'
_chemical_formula_weight         611.64
_chemical_name_common
'Bis(ethylenedithio)tetrathiafulvalene--2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone (1/1)'
_chemical_name_systematic
'Bi[5,6-dihydro-1,3-dithiolo[4,5-b][1,4]-dithiine-2-ylidene]--2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone (1/1)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.739(2)
_cell_angle_beta                 98.123(3)
_cell_angle_gamma                99.217(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5975(6)
_cell_length_b                   13.0254(10)
_cell_length_c                   13.3531(10)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.18
_cell_volume                     1080.86(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material
'VESTA (Momma <i>et al.</i>, 2008) and ORTEP-3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10126
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+4.3292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                3513
_reflns_number_total             4903
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            uk3064.cif
_cod_data_source_block           I
_cod_original_cell_volume        1080.85(15)
_cod_database_code               2018934
_cod_database_fobs_code          2018934