Antiferromagnetic or Canted Antiferromagnetic Orderings of Fe(III) d Spins of FeX4- Ions in BEDT-TTFVO(S).FeX4 (X = Cl, Br) [BEDT-TTFVO(S) = Bis(ethylenedithio)tetrathiafulvalenoquinone(-thioquinone)-1,3-dithiolemethide]
Mingxing Wang; Xunwen Xiao; Hideki Fujiwara; Toyonari Sugimoto; Satoru Noguchi; Takekazu Ishida; Takehiko Mori; Hiroko Aruga Katori; Inorganic Chemistry 46 (2007) 3049–3056; doi:10.1021/ic0617700

data_4307238
_publ_contact_author_address
;
    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
;
Antiferromagnetic or Canted Antiferromagnetic Orderings of Fe(III) d Spins
of FeX4- Ions in BEDT-TTFVO(S).FeX4 (X = Cl, Br) [BEDT-TTFVO(S) =
Bis(ethylenedithio)tetrathiafulvalenoquinone(-thioquinone)-1,3-dithiolemethide]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3049
_journal_page_last               3056
_journal_paper_doi               10.1021/ic0617700
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C13 H8 Br4 Fe O S10 '
_chemical_formula_sum            'C13 H8 Br4 Fe O S10'
_chemical_formula_weight         876.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 98.807(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   6.371(4)
_cell_length_b                   21.565(13)
_cell_length_c                   18.391(12)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2497(3)
_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 0.9896
_diffrn_measured_fraction_theta_max 0.9896
_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  0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55340
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_exptl_absorpt_coefficient_mu    7.867
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680.00
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3061
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0210
_reflns_number_gt                3061
_reflns_number_total             5916
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0617700si20060919_034359_4.cif
_cod_data_source_block           '__BEDT-TTFVO-FeBr4'
_cod_original_cell_volume        2497.0(27)
_cod_original_formula_sum        'C13 H8 Br4 Fe O S10 '
_cod_database_code               4307238