The crystal structure of trimethylsulfonium tris(trifluoromethylsulfonyl)methanide, C7H9F9O6S4
Wirthensohn, Raphael; Finze, Maik; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 417–419; doi:10.1515/ncrs-2020-0612

data_8104848
_publ_section_title
;
 The crystal structure of trimethylsulfonium
 tris(trifluoromethylsulfonyl)methanide, C7H9F9O6S4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur 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/[\s^2^(Fo^2^)+(0.0401P)^2^+0.4968P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0612_suppl.cif
_cod_data_source_block           test1_a
_cod_database_code               8104848
_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
;