Tetrathiapentalene-based organic conductors with 1 ∶ 1 composition
Katsuhara, Mao; Aragaki, Masanobu; Kimura, Shinya; Mori, Takehiko; Misaki, Yohji; Tanaka, Kazuyoshi; Journal of Materials Chemistry 11 (2001) 2125–; doi:10.1039/b101542g

data_7204107
_publ_section_title
;
 Tetrathiapentalene-based organic conductors with 1 &#x2236; 1
 composition
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2125
_journal_paper_doi               10.1039/b101542g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C14 H12 Cl4 Fe0.9 Ga0.1 S12'
_chemical_formula_weight         764.02
_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                 118.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.021(7)
_cell_length_b                   5.850(2)
_cell_length_c                   22.435(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     2763.5(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1997)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.01218
_diffrn_orient_matrix_UB_12      -0.01174
_diffrn_orient_matrix_UB_13      -0.04925
_diffrn_orient_matrix_UB_21      -0.04556
_diffrn_orient_matrix_UB_22      -0.01772
_diffrn_orient_matrix_UB_23      -0.01177
_diffrn_orient_matrix_UB_31      -0.00560
_diffrn_orient_matrix_UB_32      0.16961
_diffrn_orient_matrix_UB_33      -0.00464
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04397
_diffrn_reflns_av_sigmaI/netI    0.178
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4511
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        -0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1530.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0520
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1510
_reflns_number_total             4409
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b101542g.txt
_cod_data_source_block           (TTM-TTP)Fe0.9Ga0.1Cl4
_cod_original_cell_volume        2764(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C14 H12 Cl4 Fe0.90 Ga0.10 S12 '
_cod_database_code               7204107