Cation radical salts of ethylenedisulfanyl-bridged dimeric ethylenedithiotetrathiafulvalene with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (TCNQF4), PF6?, AsF6?and BF4?: synthesis, structure and conducting properties
Zou, Lei; Xu, Wei; Jia, Chunyang; Zhang, Deqing; Wang, Quanrui; Zhu, Daoben; Journal of Materials Chemistry 13 (2003) 1646–; doi:10.1039/b303102k

data_7204635
_publ_section_title
;
 Cation radical salts of ethylenedisulfanyl-bridged dimeric
 ethylenedithiotetrathiafulvalene with
 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (TCNQF4), PF6?,
 AsF6?and BF4?: synthesis, structure and conducting properties
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1646
_journal_paper_doi               10.1039/b303102k
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C18 H14 S14'
_chemical_formula_weight         679.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.23(3)
_cell_angle_beta                 88.20(3)
_cell_angle_gamma                68.40(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3620(11)
_cell_length_b                   6.1450(12)
_cell_length_c                   20.668(4)
_cell_measurement_temperature    123(2)
_cell_volume                     631.8(3)
_computing_cell_refinement       'RAPID AUTO (Riogaku, 2001)'
_computing_data_collection       'RAPID AUTO (Riogaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Riogaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4415
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.4322
_exptl_absorpt_correction_T_min  0.7480
_exptl_absorpt_correction_type   T.Higashi
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2114
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303102k.txt
_cod_data_source_block           1
_cod_original_cell_volume        631.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204635