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_7201329
_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         'C6 Cl3 O5 S, C6 H4 S4 '
_chemical_formula_sum            'C12 H4 Cl3 O5 S5'
_chemical_formula_weight         494.82
_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                79.876(4)
_cell_angle_beta                 80.3547(9)
_cell_angle_gamma                88.6647(12)
_cell_formula_units_Z            2
_cell_length_a                   8.164(2)
_cell_length_b                   9.5175(13)
_cell_length_c                   11.0589(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     833.9(3)
_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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7369
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.2357
_exptl_absorpt_correction_T_min  0.5593
_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    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             494.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2383
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
19.9439 -17.7462 9.5810
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2383
_reflns_number_total             3551
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b909519e.txt
_cod_data_source_block           '_Template2_texray.inf'
_cod_original_formula_sum        'C12 H4 Cl3 O5 S5 '
_cod_database_code               7201329