New Organic Superconductors β-(BDA-TTP)2X [BDA-TTP = 2,5-Bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene; X-= SbF6-, AsF6-, and PF6-]
Jun-ichi Yamada; Maki Watanabe; Hiroki Akutsu; Shin'ichi Nakatsuji; Hiroyuki Nishikawa; Isao Ikemoto; Koichi Kikuchi; Journal of the American Chemical Society 123 (2001) 4174–4180; doi:10.1021/ja002290p

data_4115495
_publ_section_title
;
 New Organic Superconductors \b-(BDA-TTP)2X [BDA-TTP =
 2,5-Bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene; X-= SbF6-,
 AsF6-, and PF6-]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4174
_journal_page_last               4180
_journal_paper_doi               10.1021/ja002290p
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C24 H24 As F6 S16'
_chemical_formula_weight         1014.33
_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                93.95(2)
_cell_angle_beta                 110.74(2)
_cell_angle_gamma                89.13(2)
_cell_formula_units_Z            1
_cell_length_a                   8.523(3)
_cell_length_b                   17.449(5)
_cell_length_c                   6.518(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      20.3
_cell_volume                     904.3(5)
_computing_cell_refinement       'CAD4 Diffractometer Control'
_computing_data_collection       'CAD4 Diffractometer Control'
_computing_data_reduction        'teXsan for Windows'
_computing_publication_material  'teXsan for Windows'
_computing_structure_refinement  'teXsan for Windows'
_computing_structure_solution
;
Isomorphous replacement method from PF6 salt
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       Omega-2theata
_diffrn_orient_matrix_UB_11      0.12136
_diffrn_orient_matrix_UB_12      0.00127
_diffrn_orient_matrix_UB_13      0.09529
_diffrn_orient_matrix_UB_21      0.00640
_diffrn_orient_matrix_UB_22      -0.05673
_diffrn_orient_matrix_UB_23      -0.02982
_diffrn_orient_matrix_UB_31      0.03117
_diffrn_orient_matrix_UB_32      0.00897
_diffrn_orient_matrix_UB_33      -0.13064
_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  0.00095
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5682
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         29.55
_diffrn_standards_decay_%        -12.46
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       Plate
_exptl_crystal_F_000             511.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         -0.73
_refine_diff_density_min         1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.053
_refine_ls_goodness_of_fit_ref   2.050
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                3489
_reflns_number_total             5677
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja002290p_2.cif
_cod_data_source_block           (BDATTP)2AsF6
_cod_original_cell_volume        904.4(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H24 As F6 S16 '
_cod_database_code               4115495