Novel bis(ethylenedithio)tetrathiafulvalene-based organic conductor with 1,1'-ferrocenedisulfonate.
Akutsu, Hiroki; Ohnishi, Ryo; Yamada, Jun-ich; Nakatsuji, Shin'ichi; Turner, Scott S.; Inorganic chemistry 46 (2007) 8472–8474; doi:10.1021/ic701392z

data_4333466
_publ_section_title
;
 Novel bis(ethylenedithio)tetrathiafulvalene-based organic conductor with
 1,1'-ferrocenedisulfonate.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8472
_journal_page_last               8474
_journal_paper_doi               10.1021/ic701392z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C10 H8 Fe O6 S2, 4(C10 H8 S8), 6(H2 O)'
_chemical_formula_sum            'C50 H52 Fe O12 S34'
_chemical_formula_weight         1990.84
_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                100.1831(18)
_cell_angle_beta                 99.3893(6)
_cell_angle_gamma                94.1645(8)
_cell_formula_units_Z            3
_cell_length_a                   16.7469(10)
_cell_length_b                   17.4917(16)
_cell_length_c                   19.7235(17)
_cell_measurement_temperature    295.1
_cell_volume                     5579.7(8)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Quantum CCD on RIGAKU AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49436
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.1300
_exptl_absorpt_correction_T_min  0.6682
_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    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3054.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         9438
_refine_ls_R_factor_gt           0.0784
_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)
    13.7083    -5.4566    10.4484
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                9438
_reflns_number_total             23577
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic701392zsup2.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
'Adding full bibliography for 4333465--4333466.cif.'
_cod_original_formula_sum        'C50 H52 Fe O12 S34 '
_cod_database_code               4333466