A metallic (EDT-DSDTFVSDS)2.FeBr4 salt: antiferromagnetic ordering of d spins of FeBr4- ions and anomalous magnetoresistance due to preferential pi-d interaction.
Hayashi, Toshiki; Xiao, Xunwen; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Fujimoto, Tsutomu; Yasuzuka, Syuma; Yoshino, Harukazu; Murata, Keizo; Mori, Takehiko; Aruga-Katori, Hiroko; Journal of the American Chemical Society 128 (2006) 11746–11747; doi:10.1021/ja064307v

data_4101369
_publ_section_title
;
 A metallic (EDT-DSDTFVSDS)2.FeBr4 salt: antiferromagnetic ordering of
 d spins of FeBr4- ions and anomalous magnetoresistance due to
 preferential pi-d interaction.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11746
_journal_page_last               11747
_journal_paper_doi               10.1021/ja064307v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C11 H6 Br2 Fe0.50 S5 Se4 '
_chemical_formula_sum            'C11 H6 Br2 Fe0.5 S5 Se4'
_chemical_formula_weight         802.04
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.64(4)
_cell_length_b                   7.498(6)
_cell_length_c                   14.03(1)
_cell_measurement_reflns_used    10402
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3960(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 10.00
_diffrn_measured_fraction_theta_full 0.8344
_diffrn_measured_fraction_theta_max 0.8344
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48066
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    12.333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2968.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1968
_refine_ls_R_factor_gt           0.0570
_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)
    85.7749    101.2830    20.3218
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1377
_reflns_number_total             4305
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja064307vsi20060619_043334.cif
_cod_data_source_block           '_(EDT-DSDTFVSDS)2FeBr4'
_cod_original_formula_sum        'C11 H6 Br2 Fe0.50 S5 Se4 '
_cod_database_code               4101369