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_7204106
_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 Br2 Cl2.5 Ga S12'
_chemical_formula_weight         921.68
_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                105.88(1)
_cell_angle_beta                 93.89(1)
_cell_angle_gamma                76.65(1)
_cell_formula_units_Z            2
_cell_length_a                   14.136(2)
_cell_length_b                   14.361(3)
_cell_length_c                   8.571(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.6
_cell_volume                     1628.3(5)
_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-2\q
_diffrn_orient_matrix_UB_11      0.00044
_diffrn_orient_matrix_UB_12      0.00969
_diffrn_orient_matrix_UB_13      -0.11111
_diffrn_orient_matrix_UB_21      0.04246
_diffrn_orient_matrix_UB_22      0.04860
_diffrn_orient_matrix_UB_23      0.04024
_diffrn_orient_matrix_UB_31      0.05902
_diffrn_orient_matrix_UB_32      -0.05528
_diffrn_orient_matrix_UB_33      -0.02738
_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  0.07808
_diffrn_reflns_av_sigmaI/netI    0.112
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10082
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -7.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.095
_refine_ls_goodness_of_fit_ref   5.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          4.2500
_refine_ls_shift/su_mean         0.0866
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0930
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2421
_reflns_number_total             9491
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            b101542g.txt
_cod_data_source_block           (TTM-TTP)GaCl2Br2(PhCl)0.5
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C17 H14.50 Br2 Cl2.50 Ga S12 '
_cod_database_code               7204106