Metallic/semiconducting behaviors and an antiferromagnetic ordering of FeBr4‒d spins in (Benzo-TTFVS)2·MX4 (M = Fe, Ga; X = Cl, Br)
Hiraoka, Takashi; Kamada, Yohsuke; Matsumoto, Takuya; Fujiwara, Hideki; Sugimoto, Toyonari; Noguchi, Satoru; Ishida, Takekazu; Nakazumi, Hiroyuki; Katori, Hiroko Aruga; Journal of Materials Chemistry 15 (2005) 3479–; doi:10.1039/b506725a

data_7203820
_publ_section_title
;
 Metallic/semiconducting behaviors and an antiferromagnetic ordering of
 FeBr4--d spins in (Benzo-TTFVS)2&#x00B7;MX4 (M = Fe, Ga; X = Cl, Br)
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3479
_journal_paper_doi               10.1039/b506725a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C13 H6 Br2 Fe0.50 S7 '
_chemical_formula_sum            'C13 H6 Br2 Fe0.5 S7'
_chemical_formula_weight         574.34
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0000(11)
_cell_angle_beta                 105.673(1)
_cell_angle_gamma                90.0000(11)
_cell_formula_units_Z            4
_cell_length_a                   7.063(3)
_cell_length_b                   35.514(12)
_cell_length_c                   7.661(3)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1850.2(12)
_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 0.9776
_diffrn_measured_fraction_theta_max 0.9776
_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  0.043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.293
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2247
_refine_ls_R_factor_gt           0.0500
_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         0.0420
_reflns_number_gt                2247
_reflns_number_total             4242
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b506725a.txt
_cod_data_source_block           FeBr4salt
_cod_original_cell_volume        1850.3(11)
_cod_original_formula_sum        'C13 H6 Br2 Fe0.50 S7 '
_cod_database_code               7203820