#------------------------------------------------------------------------------
#$Date: 2025-11-05 02:31:27 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251207.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_7251207
loop_
_publ_author_name
'Uran, Erik'
'Lozinšek, Matic'
_publ_section_title
;
 Hydrogen-bonded salt cocrystals of xenon difluoride and protonated
 perfluoroamides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00956A
_journal_year                    2025
_chemical_formula_moiety         'C2 H3 F3 N O, As F6, F2 Xe'
_chemical_formula_sum            'C2 H3 As F11 N O Xe'
_chemical_formula_weight         472.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4517(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.41785(9)
_cell_length_b                   9.84875(11)
_cell_length_c                   14.90113(17)
_cell_measurement_reflns_used    59909
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      38.9280
_cell_measurement_theta_min      2.2760
_cell_volume                     1073.85(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 R CdTe 1M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  90.00   0.50   17.00    --   28.36  57.00-180.00  146
  2  ω      9.00  85.00   0.50   17.00    --   28.36  77.00  90.00  152
  3  ω     17.00  91.00   0.50   17.00    --   28.36  57.00  90.00  148
  4  ω     22.00  91.00   0.50   17.00    --   28.36  57.00   0.00  138
  5  ω     10.00  83.00   0.50   17.00    --   28.36  77.00   0.00  146
  6  ω     21.00  82.00   0.50   17.00    --   28.36  57.00 -60.00  122
  7  ω      7.00  85.00   0.50   17.00    --   28.36  77.00-150.00  156
  8  ω    -51.00  27.00   0.50   17.00    --  -29.30  77.00-180.00  156
  9  ω    -51.00 -21.00   0.50   17.00    --  -29.30  77.00  45.98   60
 10  ω    -84.00 -11.00   0.50   17.00    --  -29.30 -77.00-120.00  146
 11  ω    -51.00  27.00   0.50   17.00    --  -29.30  77.00  90.00  156
 12  ω    -50.00 -23.00   0.50   17.00    --  -29.30 -41.00  36.82   54
 13  ω    -87.00 -57.00   0.50   17.00    --  -29.30 -41.00  36.82   60
 14  ω    -51.00  27.00   0.50   17.00    --  -29.30  77.00 -60.00  156
 15  ω    -51.00  21.00   0.50   17.00    --  -29.30  77.00-150.00  144
 16  ω     -6.00  26.00   0.50   17.00    --  -29.30  77.00  45.98   64
 17  ω    -51.00 -16.00   0.50   17.00    --  -29.30  77.00  30.00   70
 18  ω    -13.00  23.00   0.50   17.00    --  -29.30  77.00  30.00   72
 19  ω    -51.00  27.00   0.50   17.00    --  -29.30  77.00  -4.57  156
 20  ω    -51.00  24.00   0.50   17.00    --  -29.30  77.00 120.00  150
 21  ω    -52.00  21.00   0.50   17.00    --  -29.30  80.00-103.55  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD, XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461208000
_diffrn_orient_matrix_UB_12      0.0382338000
_diffrn_orient_matrix_UB_13      0.0122816000
_diffrn_orient_matrix_UB_21      -0.0513532000
_diffrn_orient_matrix_UB_22      -0.0407432000
_diffrn_orient_matrix_UB_23      0.0026675000
_diffrn_orient_matrix_UB_31      0.0329113000
_diffrn_orient_matrix_UB_32      -0.0100257000
_diffrn_orient_matrix_UB_33      0.0359414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         34.115
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    3.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
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            'clear colourless'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.921
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         8994
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+0.6744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7982
_reflns_number_total             8994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00956a2.cif
_cod_data_source_block           f3cc(oh)nh2_xef2_as_2
_cod_database_code               7251207
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C2 H3 As F11 N O Xe'
_chemical_oxdiff_usercomment     'EU, 100 K, LT mounting'
_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_max   0.773
_shelx_estimated_absorpt_t_min   0.497
_olex2_refinement_description
;
1. Restrained distances
 F1A-C2 \\sim F1B-C2
 with sigma of 0.005
 F2A-C2 \\sim F2B-C2
 with sigma of 0.001
 C2-F3A \\sim C2-F3B
 with sigma of 0.001
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 F1A-C1 \\sim F1B-C1
 with sigma of 0.04
 F1A-F3A \\sim F1B-F3B
 with sigma of 0.01
 F2A-C1 \\sim F2B-C1
 with sigma of 0.005
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 C1-F3A \\sim C1-F3B
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 C2, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.750
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.31771(15) 0.27780(12) 0.44213(7) 0.01573(15) Uani 1 1 d D . . . .
F1A F 0.1583(13) 0.3318(8) 0.5597(3) 0.0346(12) Uani 0.46(2) 1 d D . P A 1
F1B F 0.1643(9) 0.3052(8) 0.5673(2) 0.0295(9) Uani 0.54(2) 1 d D . P A 2
N1 N 0.37942(16) 0.17398(12) 0.40570(7) 0.02025(16) Uani 1 1 d . . . . .
H1A H 0.483(4) 0.177(3) 0.3836(18) 0.033(7) Uiso 1 1 d . . . . .
H1B H 0.330(4) 0.105(3) 0.399(2) 0.044(8) Uiso 1 1 d . . . . .
O1 O 0.38509(15) 0.39744(11) 0.44852(7) 0.02265(16) Uani 1 1 d . . . . .
H1 H 0.471(4) 0.405(3) 0.4179(18) 0.038(7) Uiso 1 1 d . . . . .
Xe1 Xe 0.72549(2) 0.48805(2) 0.24986(2) 0.01706(2) Uani 1 1 d . . . . .
As1 As 0.20737(2) 0.27850(2) 0.15645(2) 0.01596(2) Uani 1 1 d . . . . .
C2 C 0.14037(17) 0.26649(15) 0.48205(9) 0.02122(18) Uani 1 1 d D . . . .
F2A F 0.0053(4) 0.3163(9) 0.4240(4) 0.0428(13) Uani 0.46(2) 1 d D . P A 1
F2B F 0.0183(6) 0.3478(9) 0.4370(5) 0.0564(16) Uani 0.54(2) 1 d D . P A 2
F3A F 0.1082(9) 0.1374(3) 0.4979(4) 0.0322(9) Uani 0.46(2) 1 d D . P A 1
F3B F 0.0748(13) 0.1416(4) 0.4756(8) 0.0631(16) Uani 0.54(2) 1 d D . P A 2
F4 F 0.64656(14) 0.39229(11) 0.35714(6) 0.02632(16) Uani 1 1 d . . . . .
F5 F 0.79553(15) 0.58542(12) 0.14560(7) 0.0309(2) Uani 1 1 d . . . . .
F11 F 0.31306(18) 0.42655(11) 0.12774(9) 0.0375(2) Uani 1 1 d . . . . .
F8 F 0.17736(18) 0.35155(15) 0.25708(7) 0.0382(3) Uani 1 1 d . . . . .
F6 F 0.1044(2) 0.13385(14) 0.18443(12) 0.0492(4) Uani 1 1 d . . . . .
F7 F 0.23619(16) 0.20992(14) 0.05450(7) 0.0345(2) Uani 1 1 d . . . . .
F10 F -0.00002(15) 0.34585(15) 0.10728(7) 0.0356(3) Uani 1 1 d . . . . .
F9 F 0.41797(14) 0.21886(12) 0.20658(7) 0.02918(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.2758 1.3314 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.8200 1.2838 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 10 -20 0.0572
-7 -10 19 0.0518
12 8 0 0.0867
6 -1 22 0.0922
-8 -1 -18 0.0981
1 -15 14 0.0775
4 11 18 0.1140
-2 -17 -3 0.0976
-4 -3 -23 0.1026
-8 11 -10 0.0460
-5 10 21 0.0903
9 -13 2 0.0787
1 -5 -26 0.1038
7 -13 -14 0.0758
-12 3 15 0.0317
12 -4 -11 0.0391
-11 -5 17 0.0391
-12 -2 -5 0.0807
-1 11 -20 0.0562
1 14 -16 0.0671
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
N1 C1 O1 127.37(11) . . ?
N1 C1 C2 119.78(11) . . ?
O1 C1 C2 112.83(10) . . ?
C1 N1 H1A 122(2) . . ?
C1 N1 H1B 125(2) . . ?
H1A N1 H1B 113(3) . . ?
C1 O1 H1 111(2) . . ?
F5 Xe1 F4 178.10(5) . . ?
F8 As1 F11 89.53(7) . . ?
F8 As1 F10 88.58(5) . . ?
F8 As1 F9 90.15(5) . . ?
F6 As1 F11 179.93(8) . . ?
F6 As1 F8 90.52(8) . . ?
F6 As1 F7 90.78(7) . . ?
F6 As1 F10 91.20(8) . . ?
F6 As1 F9 91.15(7) . . ?
F7 As1 F11 89.17(7) . . ?
F7 As1 F8 178.38(7) . . ?
F7 As1 F10 90.43(6) . . ?
F7 As1 F9 90.79(6) . . ?
F10 As1 F11 88.84(7) . . ?
F9 As1 F11 88.81(6) . . ?
F9 As1 F10 177.34(6) . . ?
F1A C2 C1 109.7(4) . . ?
F1A C2 F3A 108.0(3) . . ?
F1B C2 C1 111.5(3) . . ?
F1B C2 F3B 109.4(3) . . ?
F2A C2 C1 109.2(2) . . ?
F2A C2 F1A 110.9(5) . . ?
F2A C2 F3A 109.8(4) . . ?
F2B C2 C1 108.8(2) . . ?
F2B C2 F1B 107.0(4) . . ?
F2B C2 F3B 108.5(4) . . ?
F3A C2 C1 109.3(3) . . ?
F3B C2 C1 111.6(3) . . ?
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
C1 N1 1.2772(16) . ?
C1 O1 1.2773(15) . ?
C1 C2 1.5342(15) . ?
F1A C2 1.312(3) . ?
F1B C2 1.310(3) . ?
N1 H1A 0.88(3) . ?
N1 H1B 0.77(3) . ?
O1 H1 0.85(3) . ?
Xe1 F4 2.0237(9) . ?
Xe1 F5 1.9669(10) . ?
As1 F11 1.7417(11) . ?
As1 F8 1.7103(10) . ?
As1 F6 1.7006(12) . ?
As1 F7 1.7077(10) . ?
As1 F10 1.7243(10) . ?
As1 F9 1.7205(10) . ?
C2 F2A 1.308(2) . ?
C2 F2B 1.308(2) . ?
C2 F3A 1.322(2) . ?
C2 F3B 1.321(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A F4 0.88(3) 2.51(3) 3.0894(16) 124(2) . yes
N1 H1A F5 0.88(3) 1.98(3) 2.7865(15) 151(3) 2_645 yes
N1 H1A F9 0.88(3) 2.64(3) 3.0594(15) 111(2) . yes
N1 H1B F11 0.77(3) 2.05(3) 2.8270(18) 176(3) 2_545 yes
O1 H1 F4 0.85(3) 1.71(3) 2.5467(14) 171(3) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 F1A 138.1(5) . . . . ?
N1 C1 C2 F1B 124.9(4) . . . . ?
N1 C1 C2 F2A -100.2(5) . . . . ?
N1 C1 C2 F2B -117.4(5) . . . . ?
N1 C1 C2 F3A 19.9(3) . . . . ?
N1 C1 C2 F3B 2.3(6) . . . . ?
O1 C1 C2 F1A -43.4(5) . . . . ?
O1 C1 C2 F1B -56.6(4) . . . . ?
O1 C1 C2 F2A 78.3(5) . . . . ?
O1 C1 C2 F2B 61.1(5) . . . . ?
O1 C1 C2 F3A -161.6(3) . . . . ?
O1 C1 C2 F3B -179.2(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.8304 9.6119 -19.6253 -0.1886 -0.7947 -0.5769
-7.3432 -9.7609 18.7582 0.1959 0.8248 0.5304
11.5926 8.1049 0.2354 -0.2219 -0.9249 0.3087
5.8604 -1.1492 21.5583 -0.0495 -0.1966 0.9792
-8.0513 -1.2343 -18.1223 0.1016 0.4154 -0.9039
1.4071 -14.5160 14.1560 -0.4460 0.5569 0.7006
3.7235 10.9444 17.9792 0.4675 -0.5892 0.6590
-1.6492 -17.3129 -3.0431 -0.6233 0.7820 0.0099
-4.0812 -3.1932 -23.1803 -0.2186 0.2778 -0.9354
-8.0404 11.3796 -9.5153 0.6891 -0.0761 -0.7207
-4.7395 9.7650 21.3022 0.8536 -0.0976 0.5117
8.5558 -12.9814 2.4457 -0.8609 0.0961 0.4996
1.1167 -4.6396 -25.6070 -0.5434 0.0634 -0.8371
7.1752 -12.6840 -13.7699 -0.9850 0.1116 -0.1316
-11.8463 3.4678 14.5135 0.8572 0.5058 0.0970
12.4697 -3.9676 -10.7965 -0.8594 -0.5075 0.0621
-10.6198 -5.3417 17.0749 0.4953 0.8085 0.3177
-12.3293 -2.0394 -5.0910 0.4281 0.7027 -0.5683
-0.6990 10.9143 -20.3417 0.1997 -0.4631 -0.8635
1.0499 14.0181 -16.1228 0.2895 -0.6681 -0.6855
