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_7202482
_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         'C13 H6 Cl2 Ga0.50 O S6 '
_chemical_formula_sum            'C13 H6 Cl2 Ga0.5 O S6'
_chemical_formula_weight         476.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.893(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.916(9)
_cell_length_b                   6.9981(13)
_cell_length_c                   13.017(3)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3409.5(13)
_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 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_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  0.053
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30952
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1900.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1804
_refine_ls_R_factor_gt           0.0560
_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)
23.6445 -14.3505 20.8642
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                1804
_reflns_number_total             3903
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b612053a.txt
_cod_data_source_block           '__(Benzo-TTFVO)2GaCl4'
_cod_original_cell_volume        3409.4(12)
_cod_original_formula_sum        'C13 H6 Cl2 Ga0.50 O S6 '
_cod_database_code               7202482