Metal?semiconductor structural phase transitions and antiferromagnetic orderings in (Benzo-TTFVO)2?MX4 (M = Fe, Ga; X = Cl, Br) salts
Hiraoka, Takashi; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Kuribayashi, Akihiro; Ishida, Takekazu; Yokogawa, Keiichi; Murata, Keizo; Mori, Takehiko; Aruga-Katori, Hiroko; Kimura, Shojiro; Hagiwara, Masayuki; Journal of Materials Chemistry 17 (2007) 1664–; doi:10.1039/b612053a

data_7202485
_publ_section_title
;
 Metal?semiconductor structural phase transitions and antiferromagnetic
 orderings in (Benzo-TTFVO)2?MX4 (M = Fe, Ga; X = Cl, Br) salts
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1664
_journal_paper_doi               10.1039/b612053a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C26 H12 Br4 Fe O2 S12 '
_chemical_formula_sum            'C26 H12 Br4 Fe O2 S12'
_chemical_formula_weight         1116.56
_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                99.86(5)
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                89.97(6)
_cell_formula_units_Z            2
_cell_length_a                   13.00(2)
_cell_length_b                   6.908(8)
_cell_length_c                   20.11(3)
_cell_measurement_reflns_used    17673
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1716(4)
_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    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9360
_diffrn_measured_fraction_theta_max 0.9360
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14664
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1084.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3901
_refine_ls_R_factor_gt           0.0480
_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)
19.4142 -5.8076 15.7918
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3863
_reflns_number_total             7332
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b612053a.txt
_cod_data_source_block           '_(Benzo-TTFVO)2FeBr4at90K'
_cod_original_cell_volume        1715(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H12 Br4 Fe O2 S12 '
_cod_database_code               7202485