#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204636.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_7204636
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            'C42 H14 F8 N8 S14'
_chemical_formula_weight         1231.45
_chemical_name_systematic
;
?
;
_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                67.70(3)
_cell_angle_beta                 89.67(3)
_cell_angle_gamma                79.61(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5358(17)
_cell_length_b                   12.105(2)
_cell_length_c                   12.197(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1144.2(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.4080
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   T.Higashi
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0612
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                2444
_reflns_number_total             4809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303102k.txt
_cod_data_source_block           1-TCNQF4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1144.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204636
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 0.5614(2) 0.65683(13) 0.75157(13) 0.0242(4) Uani 1 1 d . . .
S2 S 0.3127(2) 0.75264(12) 0.87408(13) 0.0231(4) Uani 1 1 d . . .
S3 S 0.4674(2) 0.39677(13) 0.85723(13) 0.0248(4) Uani 1 1 d . . .
S4 S 0.2127(2) 0.48189(12) 0.98344(13) 0.0218(4) Uani 1 1 d . . .
S5 S 0.6853(2) 0.88877(14) 0.64595(13) 0.0273(4) Uani 1 1 d . . .
S6 S 0.0979(2) 0.25179(13) 1.08427(14) 0.0267(4) Uani 1 1 d . . .
S7 S 0.4062(2) 0.14726(13) 0.93260(14) 0.0278(4) Uani 1 1 d . . .
F1 F 0.3020(4) -0.4989(3) 1.5811(3) 0.0272(8) Uani 1 1 d . . .
F2 F 0.1971(5) -0.7026(3) 1.6704(3) 0.0286(9) Uani 1 1 d . . .
F3 F -0.0428(5) -0.6263(3) 1.2917(3) 0.0304(9) Uani 1 1 d . . .
F4 F 0.0628(5) -0.4232(3) 1.2027(3) 0.0315(9) Uani 1 1 d . . .
C1 C 0.4053(7) 0.6298(5) 0.8436(5) 0.0183(12) Uani 1 1 d . . .
C2 C 0.3657(7) 0.5147(5) 0.8919(5) 0.0186(12) Uani 1 1 d . . .
C3 C 0.3495(7) 0.2917(5) 0.9372(5) 0.0194(13) Uani 1 1 d . . .
C4 C 0.2325(8) 0.3301(5) 0.9959(5) 0.0256(14) Uani 1 1 d . . .
C5 C 0.5485(8) 0.8077(5) 0.7364(5) 0.0243(14) Uani 1 1 d . . .
C6 C 0.4316(8) 0.8505(5) 0.7927(5) 0.0269(15) Uani 1 1 d . . .
H6 H 0.4157 0.9304 0.7876 0.032 Uiso 1 1 calc R . .
C7 C 0.2188(10) 0.0999(6) 0.9671(6) 0.0367(18) Uani 1 1 d . . .
H7A H 0.1394 0.1527 0.9037 0.044 Uiso 1 1 calc R . .
H7B H 0.2289 0.0180 0.9693 0.044 Uiso 1 1 calc R . .
C8 C 0.1602(10) 0.1015(6) 1.0823(6) 0.0361(18) Uani 1 1 d . . .
H8A H 0.2445 0.0562 1.1444 0.043 Uiso 1 1 calc R . .
H8B H 0.0708 0.0597 1.1011 0.043 Uiso 1 1 calc R . .
C9 C 0.5739(8) 0.9528(5) 0.5015(5) 0.0273(15) Uani 1 1 d . . .
H9A H 0.6425 0.9909 0.4405 0.033 Uiso 1 1 calc R . .
H9B H 0.5412 0.8880 0.4844 0.033 Uiso 1 1 calc R . .
C10 C 0.1891(8) -0.4501(5) 1.3866(5) 0.0205(13) Uani 1 1 d . . .
C11 C 0.2217(9) -0.5298(5) 1.5069(5) 0.0263(15) Uani 1 1 d . . .
C12 C 0.1631(8) -0.6349(5) 1.5519(5) 0.0214(13) Uani 1 1 d . . .
C13 C 0.0724(7) -0.6781(5) 1.4870(5) 0.0181(12) Uani 1 1 d . . .
C14 C 0.0411(7) -0.5967(5) 1.3650(5) 0.0212(13) Uani 1 1 d . . .
C15 C 0.0966(8) -0.4907(5) 1.3192(5) 0.0211(13) Uani 1 1 d . . .
C16 C 0.2504(8) -0.3387(5) 1.3392(5) 0.0234(13) Uani 1 1 d . . .
C17 C 0.0142(8) -0.7866(5) 1.5344(5) 0.0260(15) Uani 1 1 d . . .
C18 C 0.3623(8) -0.3080(5) 1.4014(6) 0.0270(15) Uani 1 1 d . . .
C19 C 0.2104(8) -0.2541(5) 1.2194(6) 0.0271(15) Uani 1 1 d . . .
C20 C 0.0650(8) -0.8773(5) 1.6497(5) 0.0239(14) Uani 1 1 d . . .
C21 C -0.0925(8) -0.8227(5) 1.4698(6) 0.0250(14) Uani 1 1 d . . .
N1 N 0.4572(9) -0.2789(5) 1.4461(6) 0.0439(16) Uani 1 1 d . . .
N2 N 0.1866(8) -0.1831(5) 1.1231(5) 0.0383(15) Uani 1 1 d . . .
N3 N 0.1075(8) -0.9544(5) 1.7410(5) 0.0332(14) Uani 1 1 d . . .
N4 N -0.1796(10) -0.8540(5) 1.4222(5) 0.051(2) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 S1 C5 95.4(3) . . ?
C6 S2 C1 95.9(3) . . ?
C2 S3 C3 95.1(3) . . ?
C2 S4 C4 95.7(3) . . ?
C5 S5 C9 100.8(3) . . ?
C4 S6 C8 101.8(3) . . ?
C3 S7 C7 97.2(3) . . ?
C2 C1 S1 121.1(4) . . ?
C2 C1 S2 124.0(5) . . ?
S1 C1 S2 114.8(3) . . ?
C1 C2 S4 123.4(4) . . ?
C1 C2 S3 120.6(5) . . ?
S4 C2 S3 116.0(3) . . ?
C4 C3 S7 128.5(4) . . ?
C4 C3 S3 117.1(4) . . ?
S7 C3 S3 114.4(3) . . ?
C3 C4 S6 129.5(5) . . ?
C3 C4 S4 116.1(5) . . ?
S6 C4 S4 114.4(4) . . ?
C6 C5 S1 116.0(5) . . ?
C6 C5 S5 127.1(5) . . ?
S1 C5 S5 116.9(4) . . ?
C5 C6 S2 117.8(5) . . ?
C8 C7 S7 114.5(5) . . ?
C7 C8 S6 114.8(4) . . ?
C9 C9 S5 111.3(5) 2_676 . ?
C15 C10 C11 114.3(5) . . ?
C15 C10 C16 124.3(5) . . ?
C11 C10 C16 121.4(6) . . ?
F1 C11 C12 118.5(5) . . ?
F1 C11 C10 119.9(5) . . ?
C12 C11 C10 121.4(6) . . ?
F2 C12 C11 116.3(5) . . ?
F2 C12 C13 118.1(5) . . ?
C11 C12 C13 125.6(5) . . ?
C12 C13 C17 124.9(5) . . ?
C12 C13 C14 112.4(5) . . ?
C17 C13 C14 122.7(5) . . ?
F3 C14 C15 118.0(5) . . ?
F3 C14 C13 119.3(5) . . ?
C15 C14 C13 122.7(5) . . ?
F4 C15 C14 117.3(5) . . ?
F4 C15 C10 119.0(5) . . ?
C14 C15 C10 123.6(5) . . ?
C18 C16 C19 114.1(5) . . ?
C18 C16 C10 124.0(5) . . ?
C19 C16 C10 121.8(6) . . ?
C13 C17 C20 123.1(6) . . ?
C13 C17 C21 124.0(5) . . ?
C20 C17 C21 112.8(5) . . ?
N1 C18 C16 175.9(7) . . ?
N2 C19 C16 175.8(7) . . ?
N3 C20 C17 177.1(7) . . ?
N4 C21 C17 177.5(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 C1 1.733(6) . ?
S1 C5 1.747(6) . ?
S2 C6 1.717(7) . ?
S2 C1 1.722(6) . ?
S3 C2 1.726(6) . ?
S3 C3 1.758(6) . ?
S4 C2 1.716(6) . ?
S4 C4 1.762(6) . ?
S5 C5 1.767(6) . ?
S5 C9 1.824(6) . ?
S6 C4 1.727(7) . ?
S6 C8 1.810(6) . ?
S7 C3 1.750(6) . ?
S7 C7 1.790(8) . ?
F1 C11 1.336(7) . ?
F2 C12 1.365(6) . ?
F3 C14 1.336(7) . ?
F4 C15 1.345(6) . ?
C1 C2 1.396(7) . ?
C3 C4 1.343(9) . ?
C5 C6 1.345(9) . ?
C7 C8 1.495(9) . ?
C9 C9 1.533(13) 2_676 ?
C10 C15 1.413(8) . ?
C10 C11 1.412(8) . ?
C10 C16 1.444(8) . ?
C11 C12 1.366(8) . ?
C12 C13 1.402(8) . ?
C13 C17 1.401(8) . ?
C13 C14 1.433(8) . ?
C14 C15 1.362(8) . ?
C16 C18 1.407(9) . ?
C16 C19 1.429(8) . ?
C17 C20 1.426(8) . ?
C17 C21 1.433(9) . ?
C18 N1 1.154(9) . ?
C19 N2 1.155(8) . ?
C20 N3 1.156(7) . ?
C21 N4 1.144(9) . ?
