#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000025.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_4000025
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_moiety         '2(C10 H8 S8)0.5+  (SF5CH2SO3)-'
_chemical_formula_sum            'C21 H18 F5 O3 S18'
_chemical_formula_weight         990.43
_chemical_name_systematic
;
 Bis(ethylenedithio)tetrathiafulvalenium pentafluorothiomethylsulfonate
;
_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
_cell_angle_alpha                75.8840(10)
_cell_angle_beta                 86.1630(10)
_cell_angle_gamma                77.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8052(2)
_cell_length_b                   11.7986(2)
_cell_length_c                   17.7276(3)
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1742.44(6)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10167
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       ' hexagonal plate'
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.454
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1319
_reflns_number_observed          5620
_reflns_number_total             7399
_reflns_observed_criterion       >2sigma(I)
_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_database_code               4000025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0486(5) 0.0318(5) 0.0321(5) -0.0052(4) 0.0109(4) 0.0025(4)
S2 0.0410(5) 0.0335(5) 0.0285(4) -0.0035(3) 0.0090(4) 0.0031(4)
S3 0.0474(5) 0.0311(4) 0.0267(4) -0.0057(3) 0.0079(4) 0.0006(4)
S4 0.0441(5) 0.0308(4) 0.0310(4) -0.0028(3) 0.0096(4) 0.0015(4)
S5 0.0535(6) 0.0413(5) 0.0418(5) -0.0126(4) 0.0213(4) -0.0022(4)
S6 0.0653(7) 0.0341(5) 0.0325(5) -0.0007(4) 0.0137(4) -0.0011(4)
S7 0.0514(6) 0.0290(4) 0.0353(5) -0.0010(4) 0.0158(4) -0.0003(4)
S8 0.0583(6) 0.0289(4) 0.0375(5) -0.0079(4) 0.0213(4) -0.0051(4)
C1 0.034(2) 0.031(2) 0.026(2) -0.0054(13) 0.0023(13) -0.0016(14)
C2 0.034(2) 0.032(2) 0.025(2) -0.0060(13) 0.0024(13) -0.0026(14)
C3 0.036(2) 0.034(2) 0.026(2) -0.0084(14) 0.0074(13) -0.0069(14)
C4 0.038(2) 0.031(2) 0.026(2) -0.0073(13) 0.0045(13) -0.0066(14)
C5 0.037(2) 0.028(2) 0.025(2) -0.0045(13) 0.0050(13) -0.0066(14)
C6 0.038(2) 0.030(2) 0.027(2) -0.0071(13) 0.0098(13) -0.0104(14)
C7 0.053(2) 0.063(3) 0.027(2) -0.017(2) 0.010(2) -0.010(2)
C8 0.044(2) 0.055(2) 0.036(2) -0.001(2) 0.010(2) -0.010(2)
S11 0.0508(6) 0.0329(5) 0.0313(5) -0.0049(4) 0.0109(4) 0.0031(4)
S12 0.0451(5) 0.0332(5) 0.0292(4) -0.0045(4) 0.0099(4) 0.0035(4)
S13 0.0456(5) 0.0334(5) 0.0269(4) -0.0046(3) 0.0079(4) 0.0003(4)
S17 0.0446(5) 0.0361(5) 0.0380(5) 0.0019(4) 0.0145(4) -0.0027(4)
S14 0.0430(5) 0.0352(5) 0.0312(4) -0.0040(4) 0.0092(4) 0.0016(4)
S15 0.0645(7) 0.0399(5) 0.0471(6) -0.0118(4) 0.0309(5) -0.0038(5)
S18 0.0614(6) 0.0361(5) 0.0378(5) -0.0102(4) 0.0230(4) -0.0104(4)
S16 0.0820(8) 0.0342(5) 0.0429(6) 0.0024(4) 0.0228(5) 0.0013(5)
C11 0.032(2) 0.032(2) 0.025(2) -0.0050(13) 0.0032(13) -0.0025(14)
C12 0.033(2) 0.033(2) 0.024(2) -0.0062(13) 0.0024(13) -0.0036(14)
C13 0.041(2) 0.031(2) 0.031(2) -0.0097(14) 0.0116(14) -0.0062(15)
C14 0.044(2) 0.030(2) 0.029(2) -0.0067(14) 0.0069(14) -0.0076(15)
C15 0.034(2) 0.033(2) 0.026(2) -0.0038(13) 0.0050(13) -0.0084(14)
C16 0.036(2) 0.034(2) 0.028(2) -0.0081(14) 0.0113(13) -0.0118(15)
C17 0.073(3) 0.082(4) 0.034(2) -0.016(2) 0.011(2) 0.000(3)
C18 0.066(3) 0.056(3) 0.044(2) 0.009(2) 0.018(2) -0.005(2)
C19 0.042(2) 0.040(2) 0.033(2) -0.002(2) 0.011(2) -0.011(2)
C20 0.049(2) 0.054(2) 0.028(2) -0.011(2) 0.006(2) -0.014(2)
S21 0.0609(6) 0.0486(6) 0.0308(5) -0.0093(4) 0.0030(4) -0.0188(5)
F1 0.066(2) 0.110(3) 0.138(3) 0.027(3) -0.031(2) -0.034(2)
F2 0.287(6) 0.140(4) 0.054(2) -0.062(2) 0.056(3) -0.138(4)
F3 0.130(3) 0.067(2) 0.048(2) -0.0191(14) 0.038(2) -0.035(2)
F4 0.067(2) 0.0397(15) 0.135(3) 0.006(2) -0.004(2) -0.0058(13)
F5 0.102(2) 0.076(2) 0.073(2) -0.012(2) 0.004(2) -0.055(2)
C21 0.053(2) 0.042(2) 0.032(2) 0.001(2) 0.003(2) -0.011(2)
S22 0.0418(5) 0.0367(5) 0.0439(5) -0.0087(4) 0.0128(4) -0.0033(4)
O1 0.073(2) 0.063(2) 0.106(3) -0.040(2) 0.047(2) -0.009(2)
O2 0.057(2) 0.070(2) 0.046(2) -0.0050(15) -0.0040(14) -0.017(2)
O3 0.062(2) 0.046(2) 0.062(2) -0.0017(15) 0.020(2) -0.0160(15)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.37669(12) 0.16375(8) 0.45721(5) 0.0402(2) Uani 1 d . .
S2 S 0.16990(11) 0.39196(8) 0.46179(5) 0.0372(2) Uani 1 d . .
S3 S 0.24650(11) 0.04424(8) 0.62547(5) 0.0371(2) Uani 1 d . .
S4 S 0.05194(11) 0.27445(8) 0.63489(5) 0.0380(2) Uani 1 d . .
S5 S 0.52388(13) 0.25265(9) 0.30615(6) 0.0473(3) Uani 1 d . .
S6 S 0.26314(14) 0.52257(9) 0.30951(6) 0.0474(3) Uani 1 d . .
S7 S 0.19458(12) -0.07955(8) 0.78710(5) 0.0418(2) Uani 1 d . .
S8 S -0.04907(12) 0.19679(8) 0.79813(6) 0.0432(2) Uani 1 d . .
C1 C 0.2373(4) 0.2445(3) 0.5085(2) 0.0317(7) Uani 1 d . .
C2 C 0.1838(4) 0.1936(3) 0.5812(2) 0.0312(7) Uani 1 d . .
C3 C 0.3874(4) 0.2825(3) 0.3780(2) 0.0322(7) Uani 1 d . .
C4 C 0.2890(4) 0.3888(3) 0.3794(2) 0.0315(7) Uani 1 d . .
C5 C 0.1537(4) 0.0522(3) 0.7148(2) 0.0308(7) Uani 1 d . .
C6 C 0.0614(4) 0.1594(3) 0.7184(2) 0.0318(7) Uani 1 d . .
C7 C 0.4423(5) 0.3705(4) 0.2239(2) 0.0474(10) Uani 1 d . .
H7A H 0.5130(5) 0.3677(4) 0.1797(2) 0.057 Uiso 1 calc R .
H7B H 0.3448(5) 0.3557(4) 0.2102(2) 0.057 Uiso 1 calc R .
C8 C 0.4136(5) 0.4934(4) 0.2390(2) 0.0473(10) Uani 1 d . .
H8A H 0.3866(5) 0.5516(4) 0.1903(2) 0.057 Uiso 1 calc R .
H8B H 0.5098(5) 0.5052(4) 0.2565(2) 0.057 Uiso 1 calc R .
C9A C 0.0471(8) -0.0484(5) 0.8589(3) 0.0402(9) Uiso 0.696(6) d P 1
H9A H -0.0533(8) -0.0504(5) 0.8405(3) 0.048 Uiso 0.696(6) calc PR 1
H9B H 0.0689(8) -0.1099(5) 0.9066(3) 0.048 Uiso 0.696(6) calc PR 1
C10A C 0.0399(7) 0.0758(5) 0.8761(3) 0.0402(9) Uiso 0.696(6) d P 1
H10A H 0.1446(7) 0.0842(5) 0.8837(3) 0.048 Uiso 0.696(6) calc PR 1
H10B H -0.0192(7) 0.0805(5) 0.9238(3) 0.048 Uiso 0.696(6) calc PR 1
C9B C 0.1055(17) -0.0300(12) 0.8737(8) 0.0402(9) Uiso 0.304(6) d P 2
H9C H 0.0912(17) -0.1003(12) 0.9130(8) 0.048 Uiso 0.304(6) calc PR 2
H9D H 0.1792(17) 0.0049(12) 0.8940(8) 0.048 Uiso 0.304(6) calc PR 2
C10B C -0.0358(16) 0.0514(11) 0.8647(7) 0.0402(9) Uiso 0.304(6) d P 2
H10C H -0.0693(16) 0.0648(11) 0.9156(7) 0.048 Uiso 0.304(6) calc PR 2
H10D H -0.1110(16) 0.0134(11) 0.8484(7) 0.048 Uiso 0.304(6) calc PR 2
S11 S 0.61974(12) 0.33833(8) 0.54098(5) 0.0412(2) Uani 1 d . .
S12 S 0.82960(11) 0.10734(8) 0.53598(5) 0.0387(2) Uani 1 d . .
S13 S 0.75409(11) 0.45832(8) 0.37341(5) 0.0375(2) Uani 1 d . .
S17 S 0.81362(12) 0.57931(9) 0.21091(6) 0.0431(2) Uani 1 d . .
S14 S 0.95206(11) 0.22547(8) 0.36508(5) 0.0391(2) Uani 1 d . .
S15 S 0.48148(14) 0.25002(9) 0.69376(6) 0.0528(3) Uani 1 d . .
S18 S 1.04737(13) 0.29969(9) 0.20125(6) 0.0459(3) Uani 1 d . .
S16 S 0.7451(2) -0.01907(9) 0.69126(6) 0.0583(3) Uani 1 d . .
C11 C 0.7606(4) 0.2567(3) 0.4889(2) 0.0307(7) Uani 1 d . .
C12 C 0.8143(4) 0.3069(3) 0.4179(2) 0.0311(7) Uani 1 d . .
C13 C 0.6156(4) 0.2190(3) 0.6212(2) 0.0345(8) Uani 1 d . .
C14 C 0.7137(4) 0.1137(3) 0.6195(2) 0.0343(7) Uani 1 d . .
C15 C 0.8457(4) 0.4473(3) 0.2835(2) 0.0316(7) Uani 1 d . .
C16 C 0.9364(4) 0.3401(3) 0.2798(2) 0.0323(7) Uani 1 d . .
C17 C 0.5492(6) 0.1259(5) 0.7740(3) 0.0656(14) Uani 1 d . .
H17A H 0.6420(6) 0.1387(5) 0.7943(3) 0.079 Uiso 1 calc R .
H17B H 0.4703(6) 0.1252(5) 0.8149(3) 0.079 Uiso 1 calc R .
C18 C 0.5857(6) 0.0074(4) 0.7557(3) 0.0610(13) Uani 1 d . .
H18A H 0.4939(6) -0.0039(4) 0.7335(3) 0.073 Uiso 1 calc R .
H18B H 0.6063(6) -0.0528(4) 0.8041(3) 0.073 Uiso 1 calc R .
C19 C 0.9797(4) 0.5470(3) 0.1485(2) 0.0399(8) Uani 1 d . .
H19A H 0.9732(4) 0.6122(3) 0.1026(2) 0.048 Uiso 1 calc R .
H19B H 1.0737(4) 0.5422(3) 0.1757(2) 0.048 Uiso 1 calc R .
C20 C 0.9912(5) 0.4319(4) 0.1237(2) 0.0432(9) Uani 1 d . .
H20A H 1.0668(5) 0.4290(4) 0.0814(2) 0.052 Uiso 1 calc R .
H20B H 0.8912(5) 0.4315(4) 0.1040(2) 0.052 Uiso 1 calc R .
S21 S 0.59761(13) 0.79623(10) -0.01573(5) 0.0458(3) Uani 1 d . .
F1 F 0.7654(4) 0.7196(4) 0.0122(3) 0.1107(14) Uani 1 d . .
F2 F 0.5761(7) 0.8385(4) 0.0606(2) 0.141(2) Uani 1 d . .
F3 F 0.6369(4) 0.7601(3) -0.0952(2) 0.0801(10) Uani 1 d . .
F4 F 0.4453(4) 0.8796(2) -0.0508(2) 0.0860(10) Uani 1 d . .
F5 F 0.6798(4) 0.9059(3) -0.0502(2) 0.0791(9) Uani 1 d . .
C21 C 0.5157(5) 0.6666(4) 0.0246(2) 0.0438(9) Uani 1 d . .
H21A H 0.5770(5) 0.6013(4) 0.0043(2) 0.053 Uiso 1 calc R .
H21B H 0.5324(5) 0.6457(4) 0.0803(2) 0.053 Uiso 1 calc R .
S22 S 0.31400(12) 0.66974(9) 0.01048(6) 0.0424(2) Uani 1 d . .
O1 O 0.2228(4) 0.7616(3) 0.0450(2) 0.0801(12) Uani 1 d . .
O2 O 0.2953(4) 0.6923(3) -0.0726(2) 0.0587(8) Uani 1 d . .
O3 O 0.3047(4) 0.5499(3) 0.0528(2) 0.0587(8) Uani 1 d . .