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_7204110
_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 H6 Br4 Fe S9'
_chemical_formula_weight         802.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Oct 28 14:23:03 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 92.438(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.464(1)
_cell_length_b                   7.4292(4)
_cell_length_c                   19.085(1)
_cell_measurement_reflns_used    11406
_cell_measurement_temperature    298.3
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     2190.6(2)
_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 0.9517
_diffrn_measured_fraction_theta_max 0.9517
_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  0.106
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18402
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    8.861
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2536
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0652
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w ==== 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                1680
_reflns_number_total             4789
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b101547h.txt
_cod_data_source_block           tk102701
_cod_original_cell_volume        2190.6(3)
_cod_original_formula_sum        'C11 H6 Br4 Fe S9 '
_cod_database_code               7204110