Antiferromagnetic ordering of the FeBr4− d-spins via strong π‒d interaction in a semiconducting EDT-CP-TTFVS·FeBr4 salt
Shao, Xiangfeng; Yamaji, Yuhta; Sugimoto, Toyonari; Journal of Materials Chemistry 19 (2009) 3688–; doi:10.1039/b900644c

data_7200914
_publ_section_title
;
 Antiferromagnetic ordering of the FeBr4&#x2212; d-spins via strong
 \p--d interaction in a semiconducting EDT-CP-TTFVS&#x00B7;FeBr4 salt
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3688
_journal_paper_doi               10.1039/b900644c
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C14 H10 Br4 Fe S9 '
_chemical_formula_sum            'C14 H10 Br4 Fe S9'
_chemical_formula_weight         842.24
_chemical_melting_point          436
_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                97.549(2)
_cell_angle_beta                 99.3134(18)
_cell_angle_gamma                111.839(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8986(6)
_cell_length_b                   8.9341(7)
_cell_length_c                   19.6260(14)
_cell_measurement_reflns_used    6469
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1240.55(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    Ortep3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12281
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    7.829
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2504
_refine_ls_R_factor_gt           0.0631
_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)
10.4947 5.3748 8.0925
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2481
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b900644c.txt
_cod_data_source_block           '_EDT-CP-TTFVS-FeBr4'
_cod_original_cell_volume        1240.54(16)
_cod_original_formula_sum        'C14 H10 Br4 Fe S9 '
_cod_database_code               7200914