[Xe(OTeF<sub>5</sub>)(py<sup>F</sup>)]<sup>+</sup>: a strong oxidizing xenonium(II) teflate cation with N-donor bases.
Toraman, Ahmet N.; Fischer, Lukas; Pérez-Bitrián, Alberto; Wiesner, Anja; Hoffmann, Kurt F.; Riedel, Sebastian; Chemical communications (Cambridge, England) 60 (2024) 1711–1714; doi:10.1039/d3cc05560d

data_7132469
_publ_section_title
;
 [Xe(OTeF<sub>5</sub>)(py<sup>F</sup>)]<sup>+</sup>: a strong oxidizing
 xenonium(II) teflate cation with N-donor bases.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1711
_journal_page_last               1714
_journal_paper_doi               10.1039/d3cc05560d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'F30 O6 Sb Te6, C5 F10 N O Te Xe, 3.4(Cl F O2 S)'
_chemical_formula_sum            'C5 Cl3.4 F43.4 N O13.8 S3.4 Sb Te7 Xe'
_chemical_formula_weight         2495.24
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.386(2)
_cell_angle_beta                 95.157(2)
_cell_angle_gamma                93.654(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9625(5)
_cell_length_b                   13.7996(12)
_cell_length_c                   20.0668(18)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.30
_cell_volume                     2673.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         2.023
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.0833.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_description       block
_exptl_crystal_F_000             2238
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.502
_exptl_crystal_size_min          0.318
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+19.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10418
_reflns_number_total             10993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05560d2.cif
_cod_data_source_block           (xetfnc5f5)(sbtf6)
_cod_depositor_comments          'Adding full bibliography for 7132469.cif.'
_cod_original_formula_sum        'C5 Cl3.40 F43.40 N O13.80 S3.40 Sb Te7 Xe'
_cod_database_code               7132469
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.279
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) \\sim Ueq, Uanis(F44A) \\sim Ueq, Uanis(O13B) \\sim Ueq,
Uanis(O12B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl2A(0.5) O10A(0.5) Cl2B(0.5) O10B(0.5) Cl3A(0.46457) S3A(0.46457)
 F43A(0.46457) O12A(0.46457) O13A(0.46457) Cl4A(0.42889) S4A(0.42889)
 F44A(0.42889) O14A(0.42889) O15A(0.42889) Cl4B(0.37113) S4B(0.37113)
 F44B(0.37113) O14B(0.37113) O15B(0.37113) Cl3B(0.13549) S3B(0.13549)
 F43B(0.13549) O12B(0.13549) O13B(0.13549)
;
_shelx_res_checksum              17124
_shelx_hkl_checksum              40439
_olex2_submission_special_instructions 'No special instructions were received'