A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.; Crystals 2 (2012) 182–192; doi:10.3390/cryst2020182

data_1508380
_publ_section_title
;
 A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic
 Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              182
_journal_page_last               192
_journal_paper_doi               10.3390/cryst2020182
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '2(C24 H20 P), C6 H4 N2 O6 S2'
_chemical_formula_sum            'C54 H44 N2 O6 P2 S2'
_chemical_formula_weight         943.02
_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                105.04(2)
_cell_angle_beta                 93.651(18)
_cell_angle_gamma                110.735(20)
_cell_formula_units_Z            1
_cell_length_a                   9.859(2)
_cell_length_b                   13.683(4)
_cell_length_c                   9.664(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1159.9(5)
_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
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      295.1
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5645
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             492.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3987
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    685.5450    935.0020    283.2680
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                3525
_reflns_number_total             5333
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file
C54H44N2O6P2S2_P-1_crystals-02-00182-s001_DC124.cif
_cod_data_source_block           '_TPP2pdis_yellow_thick_pla'
_cod_original_cell_volume        1159.8(5)
_cod_original_formula_sum        'C54 H44 N2 O6 P2 S2 '
_cod_database_code               1508380