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_1574893
_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 H4 Br Cl3 F39 O12 S3 Sb Te6'
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_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
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_space_group_name_Hall           '-P 1'
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_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.
;
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_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.299
_cell_volume                     2209.9(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector_type            'Bruker PHOTON III'
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_min         2.040
_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    5.942
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0289
_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^)+(0.0113P)^2^+8.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             13677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03756e2.cif
_cod_data_source_block           LF453C
_cod_depositor_comments
'Adding full bibliography for 1574893--1574896.cif.'
_cod_database_code               1574893
_shelx_shelxl_version_number     2018/3
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              4751