Crystal structures and electrical conducting/magnetic properties in 1 ∶ 1 FeCl4 and FeBr4 salts of dimethylthio- and ethylenedithio-(1,3-dithiolylidene)thioxotetrathiafulvalene radical cations
Kominami, Tsuyoshi; Matsumoto, Takuya; Ueda, Kazumasa; Sugimoto, Toyonari; Murata, Keizo; Shiro, Motoo; Fujita, Hideo; Journal of Materials Chemistry 11 (2001) 2089–; doi:10.1039/b101547h

data_7204108
_publ_section_title
;
 Crystal structures and electrical conducting/magnetic properties in 1
 &#x2236; 1 FeCl4 and FeBr4 salts of dimethylthio- and
 ethylenedithio-(1,3-dithiolylidene)thioxotetrathiafulvalene radical
 cations
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2089
_journal_paper_doi               10.1039/b101547h
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C11 H8 Br4 Fe S9'
_chemical_formula_weight         804.19
_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'
_audit_creation_date             'Thu Nov 30 19:20:53 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                69.509(7)
_cell_angle_beta                 76.406(3)
_cell_angle_gamma                83.126(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6768(7)
_cell_length_b                   10.5170(3)
_cell_length_c                   14.2544(9)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     1183.33(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9038
_diffrn_measured_fraction_theta_max 0.9038
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8249
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_exptl_absorpt_coefficient_mu    8.201
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.39
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2339
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.0088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                2339
_reflns_number_total             4409
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b101547h.txt
_cod_data_source_block           RGK569raplt_Osaka_Pref._Un
_cod_original_cell_volume        1183.3(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C11 H8 Br4 Fe S9 '
_cod_database_code               7204108