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_7201327
_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         'C24 H20 P, C6 Cl3 O5 S'
_chemical_formula_sum            'C30 H20 Cl3 O5 P S'
_chemical_formula_weight         629.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.129(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.091(3)
_cell_length_b                   24.040(3)
_cell_length_c                   11.305(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      14.7
_cell_volume                     2735.3(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6622
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3825
_refine_ls_R_factor_gt           0.0482
_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)
1.6719 -0.5107 1.0385 -0.4371
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                3121
_reflns_number_total             6274
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b909519e.txt
_cod_data_source_block           '_TPPcas_(4)_______________'
_cod_original_cell_volume        2735.4(10)
_cod_original_formula_sum        'C30 H20 Cl3 O5 P S '
_cod_database_code               7201327