#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/46/7204635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204635
loop_
_publ_author_name
'Zou, Lei'
'Xu, Wei'
'Jia, Chunyang'
'Zhang, Deqing'
'Wang, Quanrui'
'Zhu, Daoben'
_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/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72313(16) 0.65855(14) 0.43154(4) 0.0242(2) Uani 1 1 d . . .
S2 S 0.33977(15) 0.63945(12) 0.32993(4) 0.02165(19) Uani 1 1 d . . .
S3 S -0.01565(16) 1.13497(13) 0.34332(4) 0.0241(2) Uani 1 1 d . . .
S4 S -0.39995(17) 1.10569(13) 0.23310(4) 0.0278(2) Uani 1 1 d . . .
S5 S -0.06995(16) 0.60929(12) 0.21627(4) 0.02223(19) Uani 1 1 d . . .
S6 S -0.29978(16) 0.61798(14) 0.08393(4) 0.0279(2) Uani 1 1 d . . .
S7 S -0.65064(19) 1.17997(13) 0.10297(4) 0.0305(2) Uani 1 1 d . . .
C1 C 0.6234(6) 0.4443(5) 0.47960(14) 0.0227(7) Uani 1 1 d . . .
H1A H 0.5894 0.3402 0.4507 0.027 Uiso 1 1 calc R . .
H1B H 0.7702 0.3503 0.5077 0.027 Uiso 1 1 calc R . .
C2 C 0.4316(6) 0.8005(5) 0.38624(13) 0.0192(6) Uani 1 1 d . . .
C3 C 0.2677(7) 1.0222(5) 0.39176(14) 0.0240(7) Uani 1 1 d . . .
H3A H 0.3043 1.1151 0.4210 0.029 Uiso 1 1 calc R . .
C4 C 0.0516(6) 0.8741(5) 0.30335(13) 0.0180(6) Uani 1 1 d . . .
C5 C -0.1130(6) 0.8633(5) 0.25666(14) 0.0200(6) Uani 1 1 d . . .
C6 C -0.4246(6) 0.9935(5) 0.15850(13) 0.0207(6) Uani 1 1 d . . .
C7 C -0.2761(6) 0.7675(5) 0.15097(13) 0.0172(6) Uani 1 1 d . . .
C8 C -0.6544(7) 0.7484(6) 0.0697(2) 0.0431(10) Uani 1 1 d . . .
H8A H -0.6850 0.7027 0.0275 0.052 Uiso 1 1 calc R . .
H8B H -0.7396 0.6742 0.1014 0.052 Uiso 1 1 calc R . .
C9 C -0.7962(8) 0.9923(6) 0.0710(3) 0.0616(15) Uani 1 1 d . . .
H9A H -0.9611 1.0143 0.0950 0.074 Uiso 1 1 calc R . .
H9B H -0.8470 1.0502 0.0266 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 99.97(15) . . ?
C4 S2 C2 94.91(14) . . ?
C3 S3 C4 94.74(14) . . ?
C6 S4 C5 93.58(14) . . ?
C5 S5 C7 93.26(13) . . ?
C7 S6 C8 100.03(16) . . ?
C6 S7 C9 102.37(18) . . ?
C1 C1 S1 112.9(3) 2_666 . ?
C1 C1 H1A 109.0 2_666 . ?
S1 C1 H1A 109.0 . . ?
C1 C1 H1B 109.0 2_666 . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 S1 124.9(2) . . ?
C3 C2 S2 116.7(2) . . ?
S1 C2 S2 118.46(17) . . ?
C2 C3 S3 118.8(2) . . ?
C2 C3 H3A 120.6 . . ?
S3 C3 H3A 120.6 . . ?
C5 C4 S2 124.5(2) . . ?
C5 C4 S3 120.7(2) . . ?
S2 C4 S3 114.80(17) . . ?
C4 C5 S5 124.1(2) . . ?
C4 C5 S4 121.8(2) . . ?
S5 C5 S4 114.07(18) . . ?
C7 C6 S7 125.7(2) . . ?
C7 C6 S4 117.0(2) . . ?
S7 C6 S4 117.22(17) . . ?
C6 C7 S6 123.5(2) . . ?
C6 C7 S5 117.3(2) . . ?
S6 C7 S5 118.97(16) . . ?
C9 C8 S6 122.0(3) . . ?
C9 C8 H8A 106.8 . . ?
S6 C8 H8A 106.8 . . ?
C9 C8 H8B 106.8 . . ?
S6 C8 H8B 106.8 . . ?
H8A C8 H8B 106.7 . . ?
C8 C9 S7 121.5(3) . . ?
C8 C9 H9A 107.0 . . ?
S7 C9 H9A 107.0 . . ?
C8 C9 H9B 107.0 . . ?
S7 C9 H9B 107.0 . . ?
H9A C9 H9B 106.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.750(3) . ?
S1 C1 1.822(3) . ?
S2 C4 1.754(3) . ?
S2 C2 1.767(3) . ?
S3 C3 1.738(3) . ?
S3 C4 1.764(3) . ?
S4 C6 1.758(3) . ?
S4 C5 1.757(3) . ?
S5 C5 1.755(3) . ?
S5 C7 1.766(3) . ?
S6 C7 1.745(3) . ?
S6 C8 1.796(4) . ?
S7 C6 1.729(3) . ?
S7 C9 1.781(4) . ?
C1 C1 1.507(6) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.332(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.349(4) . ?
C6 C7 1.339(4) . ?
C8 C9 1.411(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
