data_4000027
_journal_name_full 'Chemistry of Materials'
_journal_year    2000
_chemical_name_systematic
;
 Bis(ethylenedithio)tetrathiafulvalenium
pentafluorothiodifluoromethylsulfonate
;
_chemical_formula_moiety          '2(C10 H8 S8)0.5+  (SF5CF2SO3)-'
_chemical_formula_sum             'C21 H16 F7 O3 S18'
_chemical_formula_weight          1026.42
_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                    7.6994(2)
_cell_length_b                    13.1514(2)
_cell_length_c                    17.6425(4)
_cell_angle_alpha                 81.3230(10)
_cell_angle_beta                  87.4160(10)
_cell_angle_gamma                 74.9940(10)
_cell_volume                      1705.74(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7321
_cell_measurement_theta_min       2
_cell_measurement_theta_max       28
_exptl_crystal_description        rod-like
_exptl_crystal_colour             black
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_diffrn     1.998
_exptl_crystal_F_000              1034
_exptl_absorpt_coefficient_mu     1.206
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.760
_exptl_absorpt_correction_T_max   0.863
_diffrn_ambient_temperature       120(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             11179
_diffrn_reflns_av_R_equivalents   0.0219
_diffrn_reflns_av_sigmaI/netI     0.0443
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.62
_diffrn_reflns_theta_max          28.26
_reflns_number_total              7321
_reflns_number_gt                 5603
_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^)+(0.0517P)^2^+3.0005P] 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_number_reflns          7321
_refine_ls_number_parameters      442
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0653
_refine_ls_R_factor_gt            0.0450
_refine_ls_wR_factor_ref          0.1161
_refine_ls_wR_factor_gt           0.1051
_refine_ls_goodness_of_fit_ref    1.007
_refine_ls_restrained_S_all       1.007
_refine_ls_shift/su_max           0.035
_refine_ls_shift/su_mean          0.004
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 0.76128(12) 0.57166(6) 0.44676(5) 0.01491(18) Uani 1 1 d . . .
S2 S 0.77054(11) 0.34601(6) 0.49323(5) 0.01401(17) Uani 1 1 d . . .
S3 S 0.62706(11) 0.61840(6) 0.61893(4) 0.01285(17) Uani 1 1 d . . .
S4 S 0.65513(11) 0.39000(6) 0.66444(4) 0.01294(17) Uani 1 1 d . . .
S5 S 0.90061(12) 0.54440(7) 0.28863(5) 0.01734(19) Uani 1 1 d . . .
S6 S 0.89520(12) 0.27681(6) 0.34653(5) 0.01615(18) Uani 1 1 d . . .
S7 S 0.51251(11) 0.67608(6) 0.77366(5) 0.01267(17) Uani 1 1 d . . .
S8 S 0.57261(12) 0.40318(6) 0.82758(5) 0.01525(18) Uani 1 1 d . . .
C1 C 0.7287(4) 0.4726(2) 0.51930(18) 0.0122(6) Uani 1 1 d . . .
C2 C 0.6762(4) 0.4921(2) 0.59206(18) 0.0116(6) Uani 1 1 d . . .
C3 C 0.8390(4) 0.4858(2) 0.37814(18) 0.0128(6) Uani 1 1 d . . .
C4 C 0.8409(4) 0.3824(2) 0.39961(18) 0.0113(6) Uani 1 1 d . . .
C5 C 0.5748(4) 0.5773(2) 0.71432(18) 0.0120(6) Uani 1 1 d . . .
C6 C 0.5935(4) 0.4716(2) 0.73616(18) 0.0115(6) Uani 1 1 d . . .
C7 C 0.8777(4) 0.4468(2) 0.23003(18) 0.0130(6) Uani 1 1 d . . .
H7A H 0.7489 0.4481 0.2279 0.016 Uiso 1 1 calc R . .
H7B H 0.9173 0.4679 0.1772 0.016 Uiso 1 1 calc R . .
C8 C 0.9831(4) 0.3341(2) 0.25783(18) 0.0133(6) Uani 1 1 d . . .
H8A H 1.1099 0.3337 0.2656 0.016 Uiso 1 1 calc R . .
H8B H 0.9813 0.2892 0.2178 0.016 Uiso 1 1 calc R . .
C9 C 0.6200(4) 0.5978(3) 0.86021(18) 0.0132(6) Uani 1 1 d . . .
H9A H 0.7497 0.5696 0.8498 0.016 Uiso 1 1 calc R . .
H9B H 0.6089 0.6442 0.9003 0.016 Uiso 1 1 calc R . .
C10 C 0.5390(4) 0.5059(3) 0.88979(19) 0.0140(7) Uani 1 1 d . . .
H10A H 0.4083 0.5344 0.8974 0.017 Uiso 1 1 calc R . .
H10B H 0.5916 0.4725 0.9405 0.017 Uiso 1 1 calc R . .
S11 S 0.34587(11) 0.10873(6) 0.33384(4) 0.01335(17) Uani 1 1 d . . .
S12 S 0.37325(11) -0.11937(6) 0.37925(5) 0.01349(17) Uani 1 1 d . . .
S13 S 0.23144(11) 0.15237(6) 0.50548(5) 0.01421(18) Uani 1 1 d . . .
S14 S 0.24488(12) -0.07387(6) 0.55166(5) 0.01524(18) Uani 1 1 d . . .
S15 S 0.42740(12) 0.09642(6) 0.17083(5) 0.01709(19) Uani 1 1 d . . .
S16 S 0.48120(11) -0.17670(6) 0.22400(5) 0.01525(18) Uani 1 1 d . . .
S17 S 0.11125(12) 0.21884(6) 0.65372(5) 0.01634(18) Uani 1 1 d . . .
S18 S 0.11719(12) -0.05145(7) 0.71091(5) 0.01826(19) Uani 1 1 d . . .
C11 C 0.3255(4) 0.0066(2) 0.40649(18) 0.0116(6) Uani 1 1 d . . .
C12 C 0.2751(4) 0.0256(2) 0.47932(18) 0.0119(6) Uani 1 1 d . . .
C13 C 0.4038(4) 0.0279(2) 0.26193(18) 0.0117(6) Uani 1 1 d . . .
C14 C 0.4222(4) -0.0779(2) 0.28322(18) 0.0116(6) Uani 1 1 d . . .
C15 C 0.1662(4) 0.1142(2) 0.59971(17) 0.0120(6) Uani 1 1 d . . .
C16 C 0.1709(4) 0.0103(2) 0.62113(18) 0.0120(6) Uani 1 1 d . . .
C17 C 0.4660(5) -0.0066(3) 0.10871(19) 0.0160(7) Uani 1 1 d . . .
H17A H 0.4193 0.0268 0.0570 0.019 Uiso 1 1 calc R . .
H17B H 0.5973 -0.0364 0.1037 0.019 Uiso 1 1 calc R . .
C18 C 0.3798(4) -0.0973(3) 0.13631(19) 0.0176(7) Uani 1 1 d . . .
H18A H 0.3923 -0.1434 0.0959 0.021 Uiso 1 1 calc R . .
H18B H 0.2498 -0.0678 0.1453 0.021 Uiso 1 1 calc R . .
C19 C 0.0163(4) 0.1594(3) 0.73943(19) 0.0162(7) Uani 1 1 d . . .
H19A H 0.0066 0.2056 0.7797 0.019 Uiso 1 1 calc R . .
H19B H -0.1067 0.1561 0.7281 0.019 Uiso 1 1 calc R . .
C20 C 0.1260(4) 0.0482(2) 0.77022(18) 0.0142(7) Uani 1 1 d . . .
H20A H 0.0816 0.0271 0.8222 0.017 Uiso 1 1 calc R . .
H20B H 0.2529 0.0497 0.7749 0.017 Uiso 1 1 calc R . .
S21 S 0.11373(11) 0.31315(7) -0.02800(5) 0.01577(18) Uani 1 1 d . . .
F1 F 0.2162(3) 0.40413(17) -0.03860(13) 0.0275(5) Uani 1 1 d . . .
F2 F 0.2818(3) 0.23828(19) 0.01673(16) 0.0416(7) Uani 1 1 d . . .
F3 F 0.2044(3) 0.2789(2) -0.10604(14) 0.0419(7) Uani 1 1 d . . .
F4 F -0.0468(3) 0.39390(19) -0.07350(16) 0.0428(7) Uani 1 1 d . . .
F5 F 0.0345(4) 0.3520(2) 0.04863(14) 0.0438(7) Uani 1 1 d . . .
C21 C -0.0080(4) 0.2028(3) -0.01989(19) 0.0144(7) Uani 1 1 d . . .
F6 F 0.1185(3) 0.11133(16) -0.01205(16) 0.0367(6) Uani 1 1 d . . .
F7 F -0.0828(3) 0.2129(2) -0.08845(12) 0.0337(6) Uani 1 1 d . . .
S22 S -0.18268(13) 0.19845(7) 0.05505(5) 0.0201(2) Uani 1 1 d . . .
O1 O -0.2469(3) 0.1114(2) 0.03802(15) 0.0243(6) Uani 1 1 d . . .
O2 O -0.3044(4) 0.3019(2) 0.0391(2) 0.0468(9) Uani 1 1 d . . .
O3 O -0.0823(5) 0.1771(3) 0.12554(16) 0.0443(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 0.0261(4) 0.0096(4) 0.0106(4) -0.0040(3) 0.0061(3) -0.0069(3)
S2 0.0242(4) 0.0097(4) 0.0086(4) -0.0031(3) 0.0045(3) -0.0048(3)
S3 0.0203(4) 0.0099(4) 0.0094(4) -0.0031(3) 0.0031(3) -0.0051(3)
S4 0.0210(4) 0.0083(4) 0.0092(4) -0.0029(3) 0.0031(3) -0.0027(3)
S5 0.0316(5) 0.0131(4) 0.0098(4) -0.0033(3) 0.0066(3) -0.0103(3)
S6 0.0286(5) 0.0099(4) 0.0101(4) -0.0039(3) 0.0066(3) -0.0049(3)
S7 0.0175(4) 0.0102(4) 0.0108(4) -0.0052(3) 0.0024(3) -0.0028(3)
S8 0.0262(4) 0.0104(4) 0.0087(4) -0.0024(3) 0.0034(3) -0.0037(3)
C1 0.0171(16) 0.0112(15) 0.0091(15) -0.0019(12) 0.0031(13) -0.0052(12)
C2 0.0173(16) 0.0099(15) 0.0070(14) -0.0021(12) 0.0024(12) -0.0022(12)
C3 0.0177(16) 0.0120(15) 0.0085(15) -0.0038(12) 0.0034(13) -0.0029(12)
C4 0.0140(15) 0.0107(15) 0.0094(15) -0.0038(12) 0.0011(12) -0.0026(12)
C5 0.0141(15) 0.0141(16) 0.0084(15) -0.0033(12) 0.0005(12) -0.0038(12)
C6 0.0140(15) 0.0116(15) 0.0084(15) -0.0038(12) 0.0029(12) -0.0018(12)
C7 0.0156(15) 0.0122(15) 0.0111(15) -0.0032(12) 0.0030(13) -0.0034(12)
C8 0.0181(16) 0.0135(16) 0.0083(15) -0.0012(12) 0.0016(13) -0.0048(12)
C9 0.0144(15) 0.0171(16) 0.0108(15) -0.0073(13) 0.0017(13) -0.0062(13)
C10 0.0174(16) 0.0138(16) 0.0106(15) -0.0057(13) 0.0027(13) -0.0017(12)
S11 0.0213(4) 0.0090(4) 0.0091(4) -0.0028(3) 0.0036(3) -0.0024(3)
S12 0.0223(4) 0.0106(4) 0.0090(4) -0.0037(3) 0.0046(3) -0.0063(3)
S13 0.0253(4) 0.0090(4) 0.0081(4) -0.0025(3) 0.0043(3) -0.0040(3)
S14 0.0274(4) 0.0107(4) 0.0098(4) -0.0041(3) 0.0064(3) -0.0085(3)
S15 0.0300(5) 0.0126(4) 0.0075(4) -0.0020(3) 0.0025(3) -0.0034(3)
S16 0.0238(4) 0.0138(4) 0.0106(4) -0.0070(3) 0.0055(3) -0.0071(3)
S17 0.0279(5) 0.0099(4) 0.0110(4) -0.0045(3) 0.0074(3) -0.0041(3)
S18 0.0345(5) 0.0138(4) 0.0098(4) -0.0041(3) 0.0080(4) -0.0123(4)
C11 0.0160(15) 0.0113(15) 0.0086(15) -0.0036(12) 0.0026(13) -0.0045(12)
C12 0.0178(16) 0.0104(15) 0.0083(15) -0.0025(12) 0.0021(13) -0.0048(12)
C13 0.0129(15) 0.0136(15) 0.0086(15) -0.0044(12) 0.0018(12) -0.0019(12)
C14 0.0139(15) 0.0116(15) 0.0103(15) -0.0046(12) 0.0030(12) -0.0038(12)
C15 0.0174(16) 0.0116(15) 0.0053(14) -0.0014(12) 0.0011(12) -0.0011(12)
C16 0.0166(16) 0.0134(15) 0.0079(15) -0.0064(12) 0.0033(13) -0.0050(12)
C17 0.0232(17) 0.0170(17) 0.0085(15) -0.0059(13) 0.0033(13) -0.0047(13)
C18 0.0186(17) 0.0251(18) 0.0116(16) -0.0082(14) 0.0015(14) -0.0071(14)
C19 0.0198(17) 0.0163(17) 0.0109(16) -0.0027(13) 0.0049(13) -0.0021(13)
C20 0.0189(16) 0.0150(16) 0.0099(15) -0.0059(13) 0.0018(13) -0.0043(13)
S21 0.0180(4) 0.0154(4) 0.0137(4) -0.0003(3) 0.0001(3) -0.0050(3)
F1 0.0330(12) 0.0234(11) 0.0296(12) 0.0026(10) 0.0014(10) -0.0174(9)
F2 0.0372(14) 0.0273(13) 0.0595(18) 0.0140(12) -0.0252(13) -0.0145(11)
F3 0.0425(14) 0.0607(17) 0.0349(14) -0.0247(13) 0.0280(12) -0.0301(13)
F4 0.0269(13) 0.0311(14) 0.0629(18) 0.0226(13) -0.0151(13) -0.0082(10)
F5 0.0734(18) 0.0411(15) 0.0353(14) -0.0271(12) 0.0326(14) -0.0406(14)
C21 0.0153(16) 0.0149(16) 0.0137(16) -0.0063(13) 0.0021(13) -0.0031(12)
F6 0.0233(11) 0.0130(11) 0.0736(19) -0.0147(11) 0.0093(12) -0.0013(9)
F7 0.0395(13) 0.0627(17) 0.0114(10) -0.0099(11) 0.0022(10) -0.0330(13)
S22 0.0297(5) 0.0156(4) 0.0170(4) -0.0060(3) 0.0124(4) -0.0092(3)
O1 0.0299(14) 0.0261(14) 0.0232(14) -0.0098(11) 0.0093(12) -0.0163(11)
O2 0.0369(17) 0.0219(15) 0.072(2) -0.0016(15) 0.0352(17) 0.0015(12)
O3 0.079(2) 0.060(2) 0.0108(13) -0.0041(14) 0.0042(15) -0.0498(19)