#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000026.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_4000026
_journal_name_full 'Chemistry of Materials'
_journal_year    2000
_chemical_name_systematic
;
 Bis(ethylenedithio)tetrathiafulvalenium
pentafluorothiofluoromethylsulfonate
;
_chemical_formula_moiety          '2(C10 H8 S8)0.5+  (SF5CHFSO3)-'
_chemical_formula_sum              'C21 H17 F6 O3 S18'
_chemical_formula_weight          1008.43
_chemical_compound_source         'grown by electrocrystallization'
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'
 'O'  'O'   0.0106   0.0060
 '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'
_symmetry_cell_setting                            Triclinic
_symmetry_space_group_name_H-M     'P-1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    8.7965(2)
_cell_length_b                    11.7264(2)
_cell_length_c                    17.5763(4)
_cell_angle_alpha                 95.8930(10)
_cell_angle_beta                  90.1780(10)
_cell_angle_gamma                 102.2860(10)
_cell_volume                      1761.55(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     7582
_cell_measurement_theta_min       2
_cell_measurement_theta_max       28
_exptl_crystal_description        rod
_exptl_crystal_colour             black
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_diffrn     1.901
_exptl_crystal_F_000              1018
_exptl_absorpt_coefficient_mu     1.162
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.760
_exptl_absorpt_correction_T_max   0.863
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Siemens SMART diffractometer'
_diffrn_measurement_method        'Area detector  \w-scans'
_diffrn_reflns_number             11598
_diffrn_reflns_av_R_equivalents   0.0159
_diffrn_reflns_av_sigmaI/netI     0.0288
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.79
_diffrn_reflns_theta_max          28.27
_reflns_number_total              7582
_reflns_number_gt                 6267
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+3.0932P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef            0.00
_refine_ls_number_reflns          7582
_refine_ls_number_parameters      429
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0647
_refine_ls_R_factor_gt            0.0508
_refine_ls_wR_factor_ref          0.1378
_refine_ls_wR_factor_gt           0.1260
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_restrained_S_all       1.060
_refine_ls_shift/su_max           0.031
_refine_ls_shift/su_mean          0.002
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 0.87798(12) 0.60467(8) 0.54613(5) 0.0448(2) Uani 1 1 d . . .
S2 S 0.67219(11) 0.37147(8) 0.54079(5) 0.0410(2) Uani 1 1 d . . .
S3 S 0.74408(11) 0.63677(8) 0.38052(5) 0.0417(2) Uani 1 1 d . . .
S4 S 0.55025(11) 0.39919(8) 0.37132(5) 0.0438(2) Uani 1 1 d . . .
S5 S 1.02076(13) 0.59671(9) 0.69667(6) 0.0549(3) Uani 1 1 d . . .
S6 S 0.76329(12) 0.32253(8) 0.69226(5) 0.0490(2) Uani 1 1 d . . .
S7 S 0.67102(12) 0.68116(9) 0.22505(5) 0.0470(2) Uani 1 1 d . . .
S8 S 0.43878(13) 0.39557(9) 0.21246(6) 0.0505(3) Uani 1 1 d . . .
C1 C 0.7395(4) 0.4966(3) 0.49491(18) 0.0339(7) Uani 1 1 d . . .
C2 C 0.6845(4) 0.5091(3) 0.42387(18) 0.0359(7) Uani 1 1 d . . .
C3 C 0.8870(4) 0.5267(3) 0.62480(18) 0.0363(7) Uani 1 1 d . . .
C4 C 0.7897(4) 0.4198(3) 0.62280(17) 0.0342(7) Uani 1 1 d . . .
C5 C 0.6424(4) 0.5832(3) 0.29412(18) 0.0344(7) Uani 1 1 d . . .
C6 C 0.5533(4) 0.4734(3) 0.29000(18) 0.0361(7) Uani 1 1 d . . .
C7 C 0.9513(5) 0.5159(4) 0.7754(2) 0.0562(11) Uani 1 1 d . . .
H7A H 1.0277 0.5389 0.8171 0.067 Uiso 1 1 calc R . .
H7B H 0.8563 0.5383 0.7929 0.067 Uiso 1 1 calc R . .
C8 C 0.9193(5) 0.3859(4) 0.7590(2) 0.0535(10) Uani 1 1 d . . .
H8A H 0.8965 0.3520 0.8068 0.064 Uiso 1 1 calc R . .
H8B H 1.0132 0.3638 0.7397 0.064 Uiso 1 1 calc R . .
C9 C 0.5250(5) 0.6101(4) 0.1538(2) 0.0545(10) Uani 1 1 d . . .
H9A H 0.4247 0.6227 0.1711 0.065 Uiso 1 1 calc R . .
H9B H 0.5469 0.6470 0.1070 0.065 Uiso 1 1 calc R . .
C10 C 0.5143(6) 0.4817(4) 0.1364(2) 0.0585(11) Uani 1 1 d . . .
H10A H 0.6172 0.4685 0.1244 0.070 Uiso 1 1 calc R . .
H10B H 0.4482 0.4540 0.0911 0.070 Uiso 1 1 calc R . .
S11 S 0.87985(11) 0.11344(8) 0.53790(5) 0.0431(2) Uani 1 1 d . . .
S12 S 0.66828(11) -0.11753(8) 0.53380(5) 0.0410(2) Uani 1 1 d . . .
S13 S 0.74940(11) 0.14622(8) 0.37223(5) 0.0411(2) Uani 1 1 d . . .
S14 S 0.54970(11) -0.08906(8) 0.36279(5) 0.0408(2) Uani 1 1 d . . .
S15 S 1.02659(13) 0.10224(9) 0.68673(6) 0.0522(3) Uani 1 1 d . . .
S16 S 0.75831(17) -0.16484(10) 0.68604(6) 0.0665(3) Uani 1 1 d . . .
S17 S 0.70409(12) 0.18264(8) 0.21122(5) 0.0492(3) Uani 1 1 d . . .
S18 S 0.46015(13) -0.09900(8) 0.19976(5) 0.0496(3) Uani 1 1 d . . .
C11 C 0.7386(4) 0.0063(3) 0.48708(18) 0.0337(7) Uani 1 1 d . . .
C12 C 0.6857(4) 0.0187(3) 0.41603(18) 0.0346(7) Uani 1 1 d . . .
C13 C 0.8888(4) 0.0351(3) 0.61560(19) 0.0375(7) Uani 1 1 d . . .
C14 C 0.7883(4) -0.0705(3) 0.61492(19) 0.0392(8) Uani 1 1 d . . .
C15 C 0.6615(4) 0.0889(3) 0.28276(18) 0.0355(7) Uani 1 1 d . A .
C16 C 0.5684(4) -0.0194(3) 0.27877(18) 0.0357(7) Uani 1 1 d . A .
C17 C 0.9468(6) 0.0296(5) 0.7666(2) 0.0716(14) Uani 1 1 d . . .
H17A H 1.0200 0.0536 0.8095 0.086 Uiso 1 1 calc R . .
H17B H 0.8522 0.0557 0.7807 0.086 Uiso 1 1 calc R . .
C18 C 0.9097(6) -0.1013(5) 0.7533(3) 0.0698(14) Uani 1 1 d . . .
H18A H 0.8824 -0.1319 0.8018 0.084 Uiso 1 1 calc R . .
H18B H 1.0032 -0.1267 0.7366 0.084 Uiso 1 1 calc R . .
C19 C 0.5480(9) 0.1197(6) 0.1426(4) 0.0463(9) Uiso 0.606(6) 1 d P A 1
H19A H 0.4502 0.1326 0.1633 0.056 Uiso 0.606(6) 1 calc PR A 1
H19B H 0.5657 0.1581 0.0961 0.056 Uiso 0.606(6) 1 calc PR A 1
C20 C 0.5381(8) -0.0136(6) 0.1237(4) 0.0463(9) Uiso 0.606(6) 1 d P A 1
H20A H 0.6414 -0.0264 0.1126 0.056 Uiso 0.606(6) 1 calc PR A 1
H20B H 0.4732 -0.0411 0.0780 0.056 Uiso 0.606(6) 1 calc PR A 1
C19 C 0.6063(13) 0.0899(9) 0.1269(6) 0.0463(9) Uiso 0.394(6) 1 d P A 2
H19C H 0.5914 0.1402 0.0882 0.056 Uiso 0.394(6) 1 calc PR A 2
H19D H 0.6744 0.0401 0.1060 0.056 Uiso 0.394(6) 1 calc PR A 2
C20 C 0.4586(12) 0.0170(9) 0.1412(6) 0.0463(9) Uiso 0.394(6) 1 d P A 2
H20C H 0.4095 -0.0175 0.0923 0.056 Uiso 0.394(6) 1 calc PR A 2
H20D H 0.3935 0.0669 0.1652 0.056 Uiso 0.394(6) 1 calc PR A 2
S21 S 0.10255(13) 0.20796(9) 0.01972(5) 0.0505(3) Uani 1 1 d . . .
F1 F -0.0523(4) 0.1422(2) 0.05182(19) 0.0814(9) Uani 1 1 d . . .
F2 F 0.1365(4) 0.2851(2) 0.09894(15) 0.0808(9) Uani 1 1 d . . .
F3 F 0.1837(4) 0.1154(3) 0.05417(18) 0.0844(9) Uani 1 1 d . . .
F4 F 0.2697(4) 0.2687(3) -0.0066(2) 0.1007(11) Uani 1 1 d . . .
F5 F 0.0753(5) 0.1247(3) -0.05522(18) 0.1113(13) Uani 1 1 d . . .
C21 C 0.0210(5) 0.3232(4) -0.0195(2) 0.0490(9) Uani 1 1 d . . .
H21A H 0.0780 0.3991 0.0052 0.059 Uiso 1 1 calc R . .
F6 F 0.0565(4) 0.3182(4) -0.09459(16) 0.1093(13) Uani 1 1 d . . .
S22 S -0.18580(12) 0.32107(9) -0.01054(6) 0.0505(3) Uani 1 1 d . . .
O1 O -0.2038(4) 0.3376(3) 0.07084(19) 0.0706(9) Uani 1 1 d . . .
O2 O -0.2673(5) 0.2119(3) -0.0477(3) 0.0993(14) Uani 1 1 d . . .
O3 O -0.1975(4) 0.4210(3) -0.05030(19) 0.0701(9) Uani 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
S1 0.0525(5) 0.0396(5) 0.0358(4) 0.0079(4) -0.0108(4) -0.0065(4)
S2 0.0422(5) 0.0421(5) 0.0325(4) 0.0075(3) -0.0111(3) -0.0062(4)
S3 0.0491(5) 0.0412(5) 0.0299(4) 0.0060(3) -0.0078(4) -0.0021(4)
S4 0.0464(5) 0.0430(5) 0.0368(4) 0.0087(4) -0.0121(4) -0.0038(4)
S5 0.0621(6) 0.0461(5) 0.0469(5) 0.0036(4) -0.0268(5) -0.0088(5)
S6 0.0599(6) 0.0449(5) 0.0373(5) 0.0126(4) -0.0134(4) -0.0033(4)
S7 0.0505(5) 0.0494(5) 0.0384(5) 0.0142(4) -0.0124(4) 0.0006(4)
S8 0.0597(6) 0.0438(5) 0.0440(5) 0.0046(4) -0.0245(4) 0.0022(4)
C1 0.0332(16) 0.0362(17) 0.0293(15) 0.0030(12) -0.0036(12) 0.0008(13)
C2 0.0339(17) 0.0416(18) 0.0293(15) 0.0046(13) -0.0034(13) 0.0013(14)
C3 0.0386(18) 0.0376(17) 0.0298(15) 0.0010(13) -0.0070(13) 0.0032(14)
C4 0.0390(18) 0.0355(16) 0.0264(15) 0.0017(12) -0.0094(13) 0.0050(13)
C5 0.0341(17) 0.0415(18) 0.0287(15) 0.0055(13) -0.0051(12) 0.0100(14)
C6 0.0375(18) 0.0395(18) 0.0318(16) 0.0010(13) -0.0083(13) 0.0109(14)
C7 0.066(3) 0.064(3) 0.0338(19) -0.0056(17) -0.0133(18) 0.010(2)
C8 0.053(2) 0.066(3) 0.040(2) 0.0131(18) -0.0142(17) 0.0064(19)
C9 0.057(2) 0.065(3) 0.0373(19) 0.0169(18) -0.0132(17) -0.001(2)
C10 0.067(3) 0.067(3) 0.036(2) -0.0008(18) -0.0043(19) 0.007(2)
S11 0.0501(5) 0.0386(5) 0.0339(4) 0.0059(3) -0.0099(4) -0.0063(4)
S12 0.0435(5) 0.0400(5) 0.0333(4) 0.0061(3) -0.0069(3) -0.0061(4)
S13 0.0484(5) 0.0380(4) 0.0310(4) 0.0048(3) -0.0075(4) -0.0044(4)
S14 0.0429(5) 0.0400(5) 0.0340(4) 0.0064(3) -0.0078(3) -0.0048(4)
S15 0.0576(6) 0.0442(5) 0.0486(5) 0.0031(4) -0.0248(5) -0.0016(4)
S16 0.0972(9) 0.0475(6) 0.0465(6) 0.0181(5) -0.0229(6) -0.0085(6)
S17 0.0561(6) 0.0439(5) 0.0412(5) 0.0148(4) -0.0192(4) -0.0078(4)
S18 0.0653(6) 0.0361(5) 0.0423(5) 0.0068(4) -0.0252(4) -0.0015(4)
C11 0.0340(17) 0.0376(17) 0.0273(15) 0.0026(12) -0.0003(12) 0.0034(13)
C12 0.0345(17) 0.0349(16) 0.0317(16) 0.0032(13) -0.0015(13) 0.0012(13)
C13 0.0423(19) 0.0349(17) 0.0332(16) 0.0012(13) -0.0102(14) 0.0046(14)
C14 0.046(2) 0.0376(18) 0.0325(16) 0.0019(13) -0.0103(14) 0.0063(15)
C15 0.0367(17) 0.0377(17) 0.0320(16) 0.0058(13) -0.0088(13) 0.0070(14)
C16 0.0381(18) 0.0371(17) 0.0314(16) 0.0031(13) -0.0114(13) 0.0074(14)
C17 0.068(3) 0.100(4) 0.034(2) -0.005(2) -0.004(2) -0.004(3)
C18 0.064(3) 0.090(4) 0.055(3) 0.036(2) -0.012(2) 0.001(3)
S21 0.0624(6) 0.0538(6) 0.0364(5) 0.0024(4) -0.0048(4) 0.0162(5)
F1 0.0758(19) 0.0612(17) 0.111(2) 0.0401(16) 0.0098(17) 0.0094(14)
F2 0.120(3) 0.0735(18) 0.0488(14) -0.0051(13) -0.0305(15) 0.0275(17)
F3 0.103(2) 0.083(2) 0.082(2) 0.0196(16) -0.0068(17) 0.0478(18)
F4 0.0626(19) 0.133(3) 0.121(3) 0.056(2) 0.0228(18) 0.0338(19)
F5 0.176(4) 0.107(3) 0.0604(18) -0.0330(17) -0.028(2) 0.071(3)
C21 0.053(2) 0.058(2) 0.0383(19) 0.0201(17) 0.0020(16) 0.0110(18)
F6 0.123(3) 0.190(4) 0.0487(16) 0.061(2) 0.0299(17) 0.084(3)
S22 0.0480(6) 0.0453(5) 0.0542(6) 0.0071(4) -0.0136(4) 0.0005(4)
O1 0.068(2) 0.086(2) 0.064(2) 0.0193(17) 0.0133(16) 0.0247(18)
O2 0.086(3) 0.062(2) 0.136(4) -0.012(2) -0.061(3) -0.0028(19)
O3 0.068(2) 0.069(2) 0.076(2) 0.0262(17) -0.0209(17) 0.0111(16)
_diffrn_measured_fraction_theta_max    0.867
_diffrn_reflns_theta_full              28.27
_diffrn_measured_fraction_theta_full   0.867
_refine_diff_density_max    0.685
_refine_diff_density_min   -0.598
_refine_diff_density_rms    0.078
_cod_database_code 4000026