A new anionic acceptor, 2-sulfo-3,5,6-trichloro-1,4-benzoquinone and its charge-transfer salts
Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; CrystEngComm 11 (2009) 2588–; doi:10.1039/b909519e

data_7201325
_publ_section_title
;
 A new anionic acceptor, 2-sulfo-3,5,6-trichloro-1,4-benzoquinone and
 its charge-transfer salts
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2588
_journal_paper_doi               10.1039/b909519e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '3(C10 H8 S8), 2(C6 Cl3 O5 S)'
_chemical_formula_sum            'C42 H24 Cl6 O10 S26'
_chemical_formula_weight         1734.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.376(2)
_cell_angle_beta                 85.7750(10)
_cell_angle_gamma                80.5120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2614(4)
_cell_length_b                   16.7417(10)
_cell_length_c                   19.954(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3041.5(4)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25472
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  1.0371
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1748.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     787
_refine_ls_number_reflns         4286
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters (Carruthers & Watkin, 1979)
18.0337 3.6645 15.2114 5.3198
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                4286
_reflns_number_total             12262
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b909519e.txt
_cod_data_source_block           '_Template_texray.inf'
_cod_original_cell_volume        3041.4(4)
_cod_original_formula_sum        'C42 H24 Cl6 O10 S26 '
_cod_database_code               7201325