Fe2OCl62-Salt Formed by Electrochemical Oxidation of Ethylenedioxytetrathiafulvalenoquinone-1,3-dithiolemethide in the Presence of FeCl4- Ion with a Silicon Wafer Electrode
Tadahiro Koike; Sayo Yokota; Hideki Fujiwara; Toyonari Sugimoto; Satoru Noguchi; Dominique de Caro; Lydie Valade; Inorganic Chemistry 47 (2008) 7074–7076; doi:10.1021/ic8006487

data_4305671
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science
    Osaka Prefecture University
    Gakuen-cho 1-2, Sakai, Osaka 599-8570, Japan
;
_publ_contact_author_email       ' toyonari@c.s.osakafu-u.ac.jp '
_publ_contact_author_fax         ' 072-252-4175 '
_publ_contact_author_name        ' Toyonari Sugimoto'
_publ_contact_author_phone       ' 072-254-9817 '
_publ_section_title
;
Fe2OCl62-Salt Formed by Electrochemical Oxidation of
Ethylenedioxytetrathiafulvalenoquinone-1,3-dithiolemethide in the Presence
of FeCl4- Ion with a Silicon Wafer Electrode
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7074
_journal_page_last               7076
_journal_paper_doi               10.1021/ic8006487
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C19.50 H11.50 Cl2 Fe0.50 O4.75 S9 '
_chemical_formula_sum            'C19.5 H11.5 Cl2 Fe0.5 O4.75 S9'
_chemical_formula_weight         709.17
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_date             2007-12-28
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   20.687(7)
_cell_length_b                   39.282(14)
_cell_length_c                   12.764(4)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     10372(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42864
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5720.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4139
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    21.4651    2.3110    18.3064
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4100
_reflns_number_total             7656
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8006487-file006.cif
_cod_data_source_block           '__(EDO-TTFVO)6(Fe2Cl6O)(PhCl)2'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_formula_sum        'C19.50 H11.50 Cl2 Fe0.50 O4.75 S9 '
_cod_database_code               4305671