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_7204105
_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            'C17 H14.5 Br4 Cl0.5 Ga S12'
_chemical_formula_weight         1010.58
_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                105.11(4)
_cell_angle_beta                 93.16(4)
_cell_angle_gamma                75.44(2)
_cell_formula_units_Z            4
_cell_length_a                   14.318(4)
_cell_length_b                   14.507(4)
_cell_length_c                   8.540(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.5
_cell_volume                     1657.4(15)
_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)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02669
_diffrn_orient_matrix_UB_12      -0.05745
_diffrn_orient_matrix_UB_13      -0.00020
_diffrn_orient_matrix_UB_21      -0.06588
_diffrn_orient_matrix_UB_22      0.04500
_diffrn_orient_matrix_UB_23      0.02403
_diffrn_orient_matrix_UB_31      -0.01245
_diffrn_orient_matrix_UB_32      -0.01000
_diffrn_orient_matrix_UB_33      -0.11890
_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  0.03890
_diffrn_reflns_av_sigmaI/netI    0.133
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10241
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        -0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.947
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.050
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.37
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.993
_refine_ls_goodness_of_fit_ref   5.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1150
_refine_ls_shift/su_max          2.6800
_refine_ls_shift/su_mean         0.0560
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1520
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2057
_reflns_number_total             9637
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            b101542g.txt
_cod_data_source_block           (TTM-TTP)GaBr4(PhCl)0.5
_cod_original_cell_volume        1657(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C17 H14.50 Br4 Cl0.50 Ga S12 '
_cod_database_code               7204105