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#$Date: 2025-08-06 00:11:10 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574895.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_1574895
loop_
_publ_author_name
'Fischer, Lukas'
'Lee, Michael H.'
'Wiesner, Anja'
'Müller, Carsten'
'Riedel, Sebastian'
_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       'ω and φ 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/[σ²(Fo²)+(0.0204P)²+5.5590P] where P=(Fo²+2Fc²)/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 > 2σ(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_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   0.461
_shelx_estimated_absorpt_t_max   0.706
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Te1 Te 0.19274(4) 0.09841(4) 0.26658(3) 0.01430(8) Uani 1 1 d . . . . .
Sb1 Sb 0.500000 0.500000 0.500000 0.01068(9) Uani 1 2 d S . P . .
F1 F -0.0204(5) -0.0939(4) 0.1522(4) 0.0256(7) Uani 1 1 d . . . . .
O1 O 0.4087(5) 0.2912(4) 0.3784(4) 0.0147(7) Uani 1 1 d . . . . .
Te2 Te 0.80058(4) 0.41257(4) 0.73275(3) 0.01391(8) Uani 1 1 d . . . . .
F2 F 0.2756(5) 0.0598(4) 0.1560(4) 0.0258(8) Uani 1 1 d . . . . .
O2 O 0.7251(5) 0.5213(5) 0.6190(4) 0.0136(7) Uani 1 1 d . . . . .
Te3 Te 0.31766(4) 0.41894(4) 0.73195(3) 0.01380(8) Uani 1 1 d . . . . .
F3 F 0.2628(5) -0.0079(4) 0.3819(4) 0.0276(8) Uani 1 1 d . . . . .
O3 O 0.4043(5) 0.3904(4) 0.6179(4) 0.0137(7) Uani 1 1 d . . . . .
F4 F 0.0893(4) 0.1218(4) 0.3653(4) 0.0247(7) Uani 1 1 d . . . . .
F5 F 0.1017(5) 0.1880(4) 0.1400(4) 0.0247(7) Uani 1 1 d . . . . .
F6 F 0.8860(5) 0.3137(4) 0.8501(4) 0.0255(7) Uani 1 1 d . . . . .
F7 F 0.7480(5) 0.4618(4) 0.8650(3) 0.0225(7) Uani 1 1 d . . . . .
F8 F 0.5841(4) 0.2212(4) 0.6411(4) 0.0242(7) Uani 1 1 d . . . . .
F9 F 0.8644(5) 0.3588(5) 0.6125(4) 0.0264(8) Uani 1 1 d . . . . .
F10 F 1.0247(4) 0.5988(4) 0.8338(4) 0.0237(7) Uani 1 1 d . . . . .
F11 F 0.2351(5) 0.4407(4) 0.8493(4) 0.0245(7) Uani 1 1 d . . . . .
F12 F 0.2439(6) 0.5361(5) 0.6362(4) 0.0318(9) Uani 1 1 d . . . . .
F13 F 0.0983(5) 0.2346(5) 0.6157(4) 0.0281(8) Uani 1 1 d . . . . .
F14 F 0.3839(5) 0.3003(5) 0.8359(4) 0.0273(8) Uani 1 1 d . . . . .
F15 F 0.5315(5) 0.6026(4) 0.8617(4) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.310(4) 0.964(4) 0.877(3) 0.028(7) Uani 0.5 1 d . U P A -1
H1A H 0.195586 0.929104 0.871580 0.033 Uiso 0.5 1 calc R U P A -1
H1B H 0.393615 1.081293 0.927053 0.033 Uiso 0.5 1 calc R U P A -1
C1 C 0.282(3) 0.935(3) 0.734(2) 0.045(5) Uani 0.5 1 d . U P A -1
H2 H 0.236473 0.996669 0.681063 0.054 Uiso 0.5 1 calc R U P A -1
C3 C 0.692(3) 1.029(3) 1.101(3) 0.018(5) Uani 0.5 1 d . U P A -1
H3A H 0.765016 0.984497 1.113330 0.022 Uiso 0.5 1 calc R U P A -1
H3B H 0.713432 1.102236 1.042634 0.022 Uiso 0.5 1 calc R U P A -1
C4 C 0.744(2) 1.122(2) 1.256(2) 0.034(4) Uani 0.5 1 d . U P A -1
H4 H 0.871336 1.215466 1.307125 0.041 Uiso 0.5 1 calc R U P A -1
F19 F 0.7178(14) 1.0187(14) 1.3350(10) 0.059(3) Uani 0.5 1 d . U P A -1
I1 I 0.41808(9) 0.84022(8) 1.00046(8) 0.01927(14) Uani 0.5 1 d . . P A -1
F18 F 0.6407(15) 1.1746(14) 1.2371(15) 0.076(4) Uani 0.5 1 d . U P A -1
F17 F 0.4413(19) 0.9816(19) 0.7482(16) 0.084(4) Uani 0.5 1 d . U P A -1
F16 F 0.1735(16) 0.7833(14) 0.6651(10) 0.055(3) Uani 0.5 1 d . U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
F3 Te1 F2 90.39(18) . . ?
F3 Te1 F1 88.27(16) . . ?
F2 Te1 F1 88.21(16) . . ?
F3 Te1 F5 174.64(15) . . ?
F2 Te1 F5 89.73(17) . . ?
F1 Te1 F5 86.38(16) . . ?
F3 Te1 F4 90.44(18) . . ?
F2 Te1 F4 174.82(15) . . ?
F1 Te1 F4 86.71(15) . . ?
F5 Te1 F4 88.96(17) . . ?
F3 Te1 O1 91.97(16) . . ?
F2 Te1 O1 90.39(16) . . ?
F1 Te1 O1 178.58(16) . . ?
F5 Te1 O1 93.38(16) . . ?
F4 Te1 O1 94.69(15) . . ?
O3 Sb1 O3 180.0 . 2_666 ?
O3 Sb1 O2 90.93(15) . . ?
O3 Sb1 O2 89.07(15) 2_666 . ?
O3 Sb1 O2 89.07(15) . 2_666 ?
O3 Sb1 O2 90.93(15) 2_666 2_666 ?
O2 Sb1 O2 180.00(15) . 2_666 ?
O3 Sb1 O1 90.80(15) . 2_666 ?
O3 Sb1 O1 89.20(15) 2_666 2_666 ?
O2 Sb1 O1 91.13(15) . 2_666 ?
O2 Sb1 O1 88.87(15) 2_666 2_666 ?
O3 Sb1 O1 89.20(15) . . ?
O3 Sb1 O1 90.80(15) 2_666 . ?
O2 Sb1 O1 88.87(15) . . ?
O2 Sb1 O1 91.13(15) 2_666 . ?
O1 Sb1 O1 180.0 2_666 . ?
Te1 O1 Sb1 137.8(2) . . ?
F8 Te2 F9 90.79(18) . . ?
F8 Te2 F6 87.92(16) . . ?
F9 Te2 F6 88.43(16) . . ?
F8 Te2 F7 90.13(17) . . ?
F9 Te2 F7 175.07(15) . . ?
F6 Te2 F7 86.76(16) . . ?
F8 Te2 F10 176.00(15) . . ?
F9 Te2 F10 89.28(17) . . ?
F6 Te2 F10 88.09(16) . . ?
F7 Te2 F10 89.46(16) . . ?
F8 Te2 O2 94.81(16) . . ?
F9 Te2 O2 91.48(16) . . ?
F6 Te2 O2 177.27(17) . . ?
F7 Te2 O2 93.27(15) . . ?
F10 Te2 O2 89.18(16) . . ?
Te2 O2 Sb1 137.2(2) . . ?
F12 Te3 F13 90.5(2) . . ?
F12 Te3 F11 88.16(16) . . ?
F13 Te3 F11 87.90(16) . . ?
F12 Te3 F15 90.8(2) . . ?
F13 Te3 F15 174.51(15) . . ?
F11 Te3 F15 86.79(16) . . ?
F12 Te3 F14 175.80(15) . . ?
F13 Te3 F14 88.79(19) . . ?
F11 Te3 F14 87.69(16) . . ?
F15 Te3 F14 89.58(19) . . ?
F12 Te3 O3 94.74(16) . . ?
F13 Te3 O3 91.90(16) . . ?
F11 Te3 O3 177.10(16) . . ?
F15 Te3 O3 93.32(16) . . ?
F14 Te3 O3 89.41(16) . . ?
Te3 O3 Sb1 138.5(2) . . ?
C1 C2 I1 113(2) . . ?
F16 C1 F17 107(2) . . ?
F16 C1 C2 110(2) . . ?
F17 C1 C2 105.9(19) . . ?
C4 C3 I1 106.1(15) . . ?
F18 C4 F19 109.6(16) . . ?
F18 C4 C3 109.4(17) . . ?
F19 C4 C3 108.9(17) . . ?
C3 I1 C2 98.1(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 F3 1.813(4) . ?
Te1 F2 1.827(3) . ?
Te1 F1 1.830(3) . ?
Te1 F5 1.833(3) . ?
Te1 F4 1.835(3) . ?
Te1 O1 1.839(4) . ?
Sb1 O3 1.949(4) . ?
Sb1 O3 1.949(4) 2_666 ?
Sb1 O2 1.957(3) . ?
Sb1 O2 1.957(3) 2_666 ?
Sb1 O1 1.962(3) 2_666 ?
Sb1 O1 1.962(3) . ?
Te2 F8 1.820(3) . ?
Te2 F9 1.825(3) . ?
Te2 F6 1.829(3) . ?
Te2 F7 1.831(3) . ?
Te2 F10 1.835(3) . ?
Te2 O2 1.845(4) . ?
Te3 F12 1.818(4) . ?
Te3 F13 1.823(4) . ?
Te3 F11 1.824(3) . ?
Te3 F15 1.827(4) . ?
Te3 F14 1.837(3) . ?
Te3 O3 1.850(3) . ?
C2 C1 1.43(3) . ?
C2 I1 2.18(3) . ?
C1 F16 1.29(2) . ?
C1 F17 1.35(3) . ?
C3 C4 1.61(3) . ?
C3 I1 2.12(2) . ?
C4 F18 1.32(2) . ?
C4 F19 1.36(2) . ?
