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#$Date: 2022-03-23 12:23:47 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104848.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_8104848
loop_
_publ_author_name
'Wirthensohn, Raphael'
'Finze, Maik'
_publ_section_title
;
 The crystal structure of trimethylsulfonium
 tris(trifluoromethylsulfonyl)methanide, C7H9F9O6S4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_page_last               419
_journal_paper_doi               10.1515/ncrs-2020-0612
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C4 F9 O6 S3, C3 H9 S'
_chemical_formula_sum            'C7 H9 F9 O6 S4'
_chemical_formula_weight         488.38
_chemical_name_systematic
;
trimethylsulfonium tris((trifluoromethyl)sulfonyl)methanide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.80180(10)
_cell_length_b                   10.96580(10)
_cell_length_c                   16.91360(10)
_cell_measurement_reflns_used    85683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0580
_cell_measurement_theta_min      4.0600
_cell_volume                     1632.48(3)
_computing_cell_refinement
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_data_collection
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_molecular_graphics
'Diamond 4.5.1 (Brandenburg, 1999, Crystal Impact GbR, Bonn, Germany) [4]'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014) [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.098
_diffrn_reflns_theta_min         4.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.572
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+0.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3451
_reflns_number_total             3454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0612_suppl.cif
_cod_data_source_block           test1_a
_cod_database_code               8104848
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.261
_oxdiff_exptl_absorpt_empirical_full_min 0.705
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.3067(3) 0.3541(2) 0.42660(14) 0.0249(5) Uani 1 1 d . . . . .
S1_1 S 0.35961(6) 0.49696(5) 0.37304(3) 0.02142(13) Uani 1 1 d . . . . .
F1_1 F 0.42950(19) 0.29494(15) 0.45107(11) 0.0359(4) Uani 1 1 d . . . . .
O1_1 O 0.3952(2) 0.57813(18) 0.43680(11) 0.0280(4) Uani 1 1 d . . . . .
C2_1 C 0.4757(3) 0.4897(2) 0.15300(14) 0.0279(5) Uani 1 1 d . . . . .
S2_1 S 0.50395(6) 0.38004(5) 0.23488(3) 0.02170(13) Uani 1 1 d . . . . .
F2_1 F 0.22620(19) 0.38664(16) 0.48996(9) 0.0346(4) Uani 1 1 d . . . . .
O2_1 O 0.2323(2) 0.52015(17) 0.32299(10) 0.0259(4) Uani 1 1 d . . . . .
C3_1 C 0.7838(3) 0.3973(2) 0.40938(15) 0.0270(5) Uani 1 1 d . . . . .
S3_1 S 0.69775(7) 0.51786(5) 0.34747(3) 0.02185(13) Uani 1 1 d . . . . .
F3_1 F 0.22247(19) 0.27995(15) 0.38364(9) 0.0309(3) Uani 1 1 d . . . . .
O3_1 O 0.3649(2) 0.31357(17) 0.23848(11) 0.0281(4) Uani 1 1 d . . . . .
C4_1 C 0.5214(3) 0.4663(2) 0.31936(14) 0.0214(4) Uani 1 1 d . . . . .
O4_1 O 0.6429(2) 0.31989(17) 0.21490(11) 0.0285(4) Uani 1 1 d . . . . .
F4_1 F 0.3499(2) 0.55323(18) 0.16235(10) 0.0430(4) Uani 1 1 d . . . . .
O5_1 O 0.7951(2) 0.52201(17) 0.27979(10) 0.0268(4) Uani 1 1 d . . . . .
F5_1 F 0.4628(3) 0.42691(18) 0.08633(10) 0.0449(5) Uani 1 1 d . . . . .
O6_1 O 0.6911(2) 0.61938(17) 0.39992(11) 0.0283(4) Uani 1 1 d . . . . .
F6_1 F 0.5911(2) 0.56497(18) 0.14605(11) 0.0454(5) Uani 1 1 d . . . . .
F7_1 F 0.7794(2) 0.28927(14) 0.37505(10) 0.0351(4) Uani 1 1 d . . . . .
F8_1 F 0.92796(19) 0.42713(18) 0.42247(11) 0.0399(4) Uani 1 1 d . . . . .
F9_1 F 0.71355(18) 0.38993(16) 0.47885(9) 0.0321(3) Uani 1 1 d . . . . .
C1_2 C 0.0209(3) 0.2908(3) 0.22124(15) 0.0297(5) Uani 1 1 d . . . . .
H1A_2 H -0.089631 0.289526 0.228302 0.044 Uiso 1 1 calc R U . . .
H1AB_2 H 0.066205 0.347712 0.259168 0.044 Uiso 1 1 calc R U . . .
H1AC_2 H 0.061834 0.208845 0.230161 0.044 Uiso 1 1 calc R U . . .
S1_2 S 0.06499(7) 0.33877(5) 0.12289(4) 0.02495(13) Uani 1 1 d . . . . .
C2_2 C -0.0184(4) 0.4872(2) 0.12157(17) 0.0349(6) Uani 1 1 d . . . . .
H2A_2 H -0.013737 0.520471 0.067837 0.052 Uiso 1 1 calc R U . . .
H2AB_2 H 0.037455 0.540894 0.157657 0.052 Uiso 1 1 calc R U . . .
H2AC_2 H -0.124672 0.481822 0.138490 0.052 Uiso 1 1 calc R U . . .
C3_2 C -0.0694(4) 0.2522(3) 0.06682(16) 0.0345(6) Uani 1 1 d . . . . .
H3A_2 H -0.067806 0.279482 0.011649 0.052 Uiso 1 1 calc R U . . .
H3AB_2 H -0.171373 0.264242 0.088786 0.052 Uiso 1 1 calc R U . . .
H3AC_2 H -0.042768 0.165545 0.069320 0.052 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
F3_1 C1_1 F1_1 109.2(2) . .
F3_1 C1_1 F2_1 108.0(2) . .
F1_1 C1_1 F2_1 108.2(2) . .
F3_1 C1_1 S1_1 112.94(17) . .
F1_1 C1_1 S1_1 110.99(17) . .
F2_1 C1_1 S1_1 107.29(18) . .
O2_1 S1_1 O1_1 120.50(11) . .
O2_1 S1_1 C4_1 111.80(11) . .
O1_1 S1_1 C4_1 109.70(11) . .
O2_1 S1_1 C1_1 103.97(11) . .
O1_1 S1_1 C1_1 102.16(11) . .
C4_1 S1_1 C1_1 107.31(12) . .
F6_1 C2_1 F4_1 109.1(2) . .
F6_1 C2_1 F5_1 108.4(2) . .
F4_1 C2_1 F5_1 107.7(2) . .
F6_1 C2_1 S2_1 111.79(18) . .
F4_1 C2_1 S2_1 111.52(17) . .
F5_1 C2_1 S2_1 108.12(18) . .
O3_1 S2_1 O4_1 120.55(11) . .
O3_1 S2_1 C4_1 108.80(11) . .
O4_1 S2_1 C4_1 111.93(12) . .
O3_1 S2_1 C2_1 104.39(12) . .
O4_1 S2_1 C2_1 103.75(12) . .
C4_1 S2_1 C2_1 106.06(12) . .
F7_1 C3_1 F8_1 108.9(2) . .
F7_1 C3_1 F9_1 108.7(2) . .
F8_1 C3_1 F9_1 108.2(2) . .
F7_1 C3_1 S3_1 112.36(18) . .
F8_1 C3_1 S3_1 108.01(18) . .
F9_1 C3_1 S3_1 110.66(18) . .
O6_1 S3_1 O5_1 119.87(11) . .
O6_1 S3_1 C4_1 113.10(11) . .
O5_1 S3_1 C4_1 109.26(11) . .
O6_1 S3_1 C3_1 102.89(12) . .
O5_1 S3_1 C3_1 103.33(12) . .
C4_1 S3_1 C3_1 106.93(12) . .
S3_1 C4_1 S2_1 119.43(14) . .
S3_1 C4_1 S1_1 122.45(14) . .
S2_1 C4_1 S1_1 118.12(14) . .
S1_2 C1_2 H1A_2 109.5 . .
S1_2 C1_2 H1AB_2 109.5 . .
H1A_2 C1_2 H1AB_2 109.5 . .
S1_2 C1_2 H1AC_2 109.5 . .
H1A_2 C1_2 H1AC_2 109.5 . .
H1AB_2 C1_2 H1AC_2 109.5 . .
C2_2 S1_2 C1_2 100.99(13) . .
C2_2 S1_2 C3_2 101.84(15) . .
C1_2 S1_2 C3_2 101.16(13) . .
S1_2 C2_2 H2A_2 109.5 . .
S1_2 C2_2 H2AB_2 109.5 . .
H2A_2 C2_2 H2AB_2 109.5 . .
S1_2 C2_2 H2AC_2 109.5 . .
H2A_2 C2_2 H2AC_2 109.5 . .
H2AB_2 C2_2 H2AC_2 109.5 . .
S1_2 C3_2 H3A_2 109.5 . .
S1_2 C3_2 H3AB_2 109.5 . .
H3A_2 C3_2 H3AB_2 109.5 . .
S1_2 C3_2 H3AC_2 109.5 . .
H3A_2 C3_2 H3AC_2 109.5 . .
H3AB_2 C3_2 H3AC_2 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1_1 F3_1 1.318(3) .
C1_1 F1_1 1.326(3) .
C1_1 F2_1 1.334(3) .
C1_1 S1_1 1.869(3) .
S1_1 O2_1 1.4272(18) .
S1_1 O1_1 1.4330(19) .
S1_1 C4_1 1.722(2) .
C2_1 F6_1 1.314(3) .
C2_1 F4_1 1.318(3) .
C2_1 F5_1 1.326(3) .
C2_1 S2_1 1.851(3) .
S2_1 O3_1 1.4260(19) .
S2_1 O4_1 1.4298(19) .
S2_1 C4_1 1.720(2) .
C3_1 F7_1 1.319(3) .
C3_1 F8_1 1.329(3) .
C3_1 F9_1 1.330(3) .
C3_1 S3_1 1.849(3) .
S3_1 O6_1 1.4246(18) .
S3_1 O5_1 1.4306(18) .
S3_1 C4_1 1.719(2) .
C1_2 S1_2 1.787(3) .
C1_2 H1A_2 0.9800 .
C1_2 H1AB_2 0.9800 .
C1_2 H1AC_2 0.9800 .
S1_2 C2_2 1.786(3) .
S1_2 C3_2 1.789(3) .
C2_2 H2A_2 0.9800 .
C2_2 H2AB_2 0.9800 .
C2_2 H2AC_2 0.9800 .
C3_2 H3A_2 0.9800 .
C3_2 H3AB_2 0.9800 .
C3_2 H3AC_2 0.9800 .
