Stable Metallic Behavior and Antiferromagnetic Ordering of Fe(III) dSpins in (EDO-TTFVO)2.FeCl4
Hideki Fujiwara; Kenji Wada; Takashi Hiraoka; Toshiki Hayashi; Toyonari Sugimoto; Hiroyuki Nakazumi; Keiichi Yokogawa; Masayasu Teramura; Syuma Yasuzuka; Keizo Murata; Takehiko Mori; Journal of the American Chemical Society 127 (2005) 14166–14167; doi:10.1021/ja055263d

data_4112026
_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
;
 Stable Metallic Behavior and Antiferromagnetic Ordering of Fe(III) dSpins
 in (EDO-TTFVO)2.FeCl4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14166
_journal_page_last               14167
_journal_paper_doi               10.1021/ja055263d
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C11 H6 Cl2 Fe0.50 O3 S6 '
_chemical_formula_sum            'C11 H6 Cl2 Fe0.5 O3 S6'
_chemical_formula_weight         477.36
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2005-06-10
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.96(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.7(1)
_cell_length_b                   6.92(2)
_cell_length_c                   13.13(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.1
_cell_volume                     3518(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.8794
_diffrn_measured_fraction_theta_max 0.8794
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41590
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2547
_refine_ls_R_factor_gt           0.0590
_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)
    7.2317    0.7137    5.1608
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2522
_reflns_number_total             5289
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja055263dsi20050803_071046.cif
_cod_data_source_block           '__(EDO-TTFVO)2FeCl4'
_cod_original_formula_sum        'C11 H6 Cl2 Fe0.50 O3 S6 '
_cod_database_code               4112026