Preparation, crystal structures and electrical properties of PF6 and AsF6 salts of a novel furopyrazine-extended donor (BDTFP) with a two-leg ladder type orbital overlapping mode
Ise, Toshihiro; Mori, Takehiko; Takahashi, Kazuko; Journal of Materials Chemistry 11 (2001) 264–; doi:10.1039/b008758k

data_7204053
_publ_section_title
;
 Preparation, crystal structures and electrical properties of PF6 and
 AsF6 salts of a novel furopyrazine-extended donor (BDTFP) with a
 two-leg ladder type orbital overlapping mode
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              264
_journal_paper_doi               10.1039/b008758k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C27 H12 Cl0.5 F6 N4 O2 P S8'
_chemical_formula_weight         843.59
_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                103.94(8)
_cell_angle_beta                 103.98(8)
_cell_angle_gamma                95.77(6)
_cell_formula_units_Z            2
_cell_length_a                   15.60(1)
_cell_length_b                   16.323(10)
_cell_length_c                   6.96(1)
_cell_measurement_temperature    288.2
_cell_volume                     1645(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.5382
_diffrn_measured_fraction_theta_max 0.5382
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5185
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.296
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     436
_refine_ls_number_reflns         2385
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.1826
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2385
_reflns_number_total             5185
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            b008758k.txt
_cod_data_source_block           2EMETH
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C27 H12 Cl0.50 F6 N4 O2 P S8 '
_cod_database_code               7204053