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_7204104
_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 Cl4.5 Ga S12'
_chemical_formula_weight         832.78
_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                106.78(5)
_cell_angle_beta                 94.77(5)
_cell_angle_gamma                78.22(4)
_cell_formula_units_Z            2
_cell_length_a                   13.849(6)
_cell_length_b                   14.215(8)
_cell_length_c                   8.600(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.7
_cell_volume                     1586.3(18)
_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
;
DIRDIF92 ORIENT (Beurskens, 1992)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01988
_diffrn_orient_matrix_UB_12      0.07111
_diffrn_orient_matrix_UB_13      0.06584
_diffrn_orient_matrix_UB_21      0.06934
_diffrn_orient_matrix_UB_22      0.00015
_diffrn_orient_matrix_UB_23      0.04295
_diffrn_orient_matrix_UB_31      0.01552
_diffrn_orient_matrix_UB_32      0.02327
_diffrn_orient_matrix_UB_33      -0.09263
_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  0.01262
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9813
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -0.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.18
_refine_diff_density_min         -4.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.407
_refine_ls_goodness_of_fit_ref   3.410
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          7.9600
_refine_ls_shift/su_mean         0.3007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0710
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                4116
_reflns_number_total             9239
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            b101542g.txt
_cod_data_source_block           (TTM-TTP)GaCl4(PhCl)0.5
_cod_original_cell_volume        1586(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C17 H14.50 Cl4.50 Ga S12 '
_cod_database_code               7204104