On the synthesis and structure of reactive halonium ions.
Fischer, Lukas; Lee, Michael H.; Wiesner, Anja; Müller, Carsten; Riedel, Sebastian; Chemical science 16 (2025) 13229–13234; doi:10.1039/d5sc03756e

data_1574895
_publ_section_title
;
 On the synthesis and structure of reactive halonium ions.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13229
_journal_page_last               13234
_journal_paper_doi               10.1039/d5sc03756e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C4 H6 F34 I O6 Sb Te6'
_chemical_formula_weight         1810.34
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.260(3)
_cell_angle_beta                 114.527(3)
_cell_angle_gamma                119.573(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9568(7)
_cell_length_b                   10.0522(6)
_cell_length_c                   10.7376(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.192
_cell_volume                     808.81(10)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4035
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.40
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_correction_T_min  0.525955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.198
_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     278
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0204P)^2^+5.5590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3846
_reflns_number_total             4035
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.99273
_twin_individual_twin_matrix_12  -0.0012
_twin_individual_twin_matrix_13  0.00469
_twin_individual_twin_matrix_21  -0.98382
_twin_individual_twin_matrix_22  0.00128
_twin_individual_twin_matrix_23  -1.01149
_twin_individual_twin_matrix_31  0.07076
_twin_individual_twin_matrix_32  1.0003
_twin_individual_twin_matrix_33  0.96642
_cod_data_source_file            d5sc03756e2.cif
_cod_data_source_block           LF460B
_cod_depositor_comments
'Adding full bibliography for 1574893--1574896.cif.'
_cod_database_code               1574895
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.706
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              23549