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#$Date: 2023-05-05 03:55:29 +0300 (Fri, 05 May 2023) $
#$Revision: 283153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568368.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_1568368
loop_
_publ_author_name
'Bejaoui, Younes K. J.'
'Philippi, Frederik'
'Stammler, Hans-Georg'
'Radacki, Krzysztof'
'Zapf, Ludwig'
'Schopper, Nils'
'Goloviznina, Kateryna'
'Maibom, Kristina A. M.'
'Graf, Roland'
'Sprenger, Jan A. P.'
'Bertermann, Rüdiger'
'Braunschweig, Holger'
'Welton, Tom'
'Ignat'ev, Nikolai V.'
'Finze, Maik'
_publ_section_title
;
 Insights into structure-property relationships in ionic liquids using
 cyclic perfluoroalkylsulfonylimides.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2200
_journal_page_last               2214
_journal_paper_doi               10.1039/d2sc06758g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C6 H11 N2 , C2 Ag F4 N2 O8 S4'
_chemical_formula_sum            'C8 H11 Ag F4 N4 O8 S4'
_chemical_formula_weight         603.32
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.427(2)
_cell_angle_beta                 101.901(2)
_cell_angle_gamma                107.938(2)
_cell_formula_units_Z            1
_cell_length_a                   5.90590(10)
_cell_length_b                   8.2250(2)
_cell_length_c                   10.7395(2)
_cell_measurement_reflns_used    24213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.0220
_cell_measurement_theta_min      2.0260
_cell_volume                     460.501(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.156
_diffrn_reflns_theta_min         2.044
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       needle
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0273
_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/[σ²(Fo²)+(0.0346P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4186
_reflns_number_total             4882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06758g2.cif
_cod_data_source_block           YoBe008_a
_cod_depositor_comments
'Adding full bibliography for 1568359--1568371.cif.'
_cod_original_cell_volume        460.500(18)
_cod_database_code               1568368
_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   0.631
_shelx_estimated_absorpt_t_max   0.937
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
Ag1 Ag 1.000000 0.500000 0.500000 0.02336(4) Uani 1 2 d S . P A 1
N1 N 0.8918(2) 0.57090(18) 0.67753(10) 0.0223(2) Uani 1 1 d . . . A 1
S1 S 1.02393(5) 0.57643(4) 0.82804(3) 0.01688(5) Uani 1 1 d . . . A 1
O1 O 1.26914(18) 0.71356(16) 0.88633(11) 0.0274(2) Uani 1 1 d . . . A 1
O2 O 0.9883(2) 0.39989(15) 0.83799(11) 0.02588(19) Uani 1 1 d . . . A 1
S2 S 0.65575(5) 0.62306(4) 0.69679(3) 0.01630(5) Uani 1 1 d . . . A 1
O3 O 0.6672(2) 0.78904(17) 0.67309(12) 0.0314(2) Uani 1 1 d . . . A 1
O4 O 0.42083(18) 0.47203(16) 0.63662(10) 0.02498(19) Uani 1 1 d . . . A 1
C1 C 0.7800(2) 0.65137(16) 0.87700(11) 0.01637(18) Uani 1 1 d . . . A 1
F1 F 0.86301(17) 0.81856(12) 0.95804(9) 0.02711(17) Uani 1 1 d . . . A 1
F2 F 0.62995(15) 0.54089(12) 0.92181(8) 0.02205(15) Uani 1 1 d . . . A 1
N10 N 0.2159(5) 0.0351(3) 0.6474(2) 0.0206(4) Uani 0.5 1 d . . P B -2
C10 C 0.371(4) 0.107(3) 0.783(3) 0.0396(18) Uani 0.5 1 d . . P B -2
H10A H 0.353439 0.010259 0.823463 0.059 Uiso 0.5 1 calc R U P B -2
H10B H 0.321347 0.198728 0.833774 0.059 Uiso 0.5 1 calc R U P B -2
H10C H 0.545501 0.162211 0.785898 0.059 Uiso 0.5 1 calc R U P B -2
C11 C 0.0186(6) 0.0705(4) 0.5969(3) 0.0234(5) Uani 0.5 1 d . . P B -2
H11 H -0.043720 0.149793 0.645574 0.028 Uiso 0.5 1 calc R U P B -2
N11 N -0.0779(4) -0.0233(3) 0.4667(2) 0.0231(4) Uani 0.5 1 d . . P B -2
C14 C -0.3162(8) -0.0366(6) 0.3781(4) 0.0359(7) Uani 0.5 1 d . . P B -2
H14A H -0.338690 0.079152 0.407638 0.043 Uiso 0.5 1 calc R U P B -2
H14B H -0.455532 -0.131242 0.388692 0.043 Uiso 0.5 1 calc R U P B -2
C15 C -0.331(4) -0.082(3) 0.227(3) 0.0396(18) Uani 0.5 1 d . . P B -2
H15A H -0.490963 -0.085504 0.174960 0.059 Uiso 0.5 1 calc R U P B -2
H15B H -0.317367 -0.198872 0.195649 0.059 Uiso 0.5 1 calc R U P B -2
H15C H -0.194194 0.011605 0.215423 0.059 Uiso 0.5 1 calc R U P B -2
C12 C 0.0630(5) -0.1199(4) 0.4317(3) 0.0218(4) Uani 0.5 1 d . . P B -2
H12 H 0.037342 -0.196666 0.344747 0.026 Uiso 0.5 1 calc R U P B -2
C13 C 0.2479(5) -0.0849(3) 0.5457(3) 0.0209(4) Uani 0.5 1 d . . P B -2
H13 H 0.374445 -0.133878 0.553396 0.025 Uiso 0.5 1 calc R U P B -2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N1 180.00(8) . 2_766 ?
S2 N1 S1 102.05(6) . . ?
S2 N1 Ag1 129.95(6) . . ?
S1 N1 Ag1 127.96(6) . . ?
O1 S1 O2 118.37(7) . . ?
O1 S1 N1 112.40(7) . . ?
O2 S1 N1 112.45(7) . . ?
O1 S1 C1 112.91(6) . . ?
O2 S1 C1 110.30(6) . . ?
N1 S1 C1 85.91(5) . . ?
O1 S1 S2 123.59(5) . . ?
O2 S1 S2 117.94(5) . . ?
N1 S1 S2 38.84(4) . . ?
C1 S1 S2 47.14(4) . . ?
O3 S2 O4 117.36(7) . . ?
O3 S2 N1 112.90(7) . . ?
O4 S2 N1 113.09(7) . . ?
O3 S2 C1 112.78(7) . . ?
O4 S2 C1 110.41(6) . . ?
N1 S2 C1 86.20(5) . . ?
O3 S2 S1 124.00(6) . . ?
O4 S2 S1 118.58(5) . . ?
N1 S2 S1 39.11(4) . . ?
C1 S2 S1 47.16(4) . . ?
F2 C1 F1 110.68(10) . . ?
F2 C1 S2 114.28(8) . . ?
F1 C1 S2 114.78(9) . . ?
F2 C1 S1 114.64(9) . . ?
F1 C1 S1 114.86(8) . . ?
S2 C1 S1 85.70(5) . . ?
C11 N10 C13 108.4(2) . . ?
C11 N10 C10 126.6(12) . . ?
C13 N10 C10 125.0(12) . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N10 C11 N11 108.8(2) . . ?
N10 C11 H11 125.6 . . ?
N11 C11 H11 125.6 . . ?
C11 N11 C12 109.0(2) . . ?
C11 N11 C14 125.2(3) . . ?
C12 N11 C14 125.4(3) . . ?
N11 C14 C15 113.8(10) . . ?
N11 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N11 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 C12 C13 106.8(2) . . ?
N11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C12 C13 N10 106.9(2) . . ?
C12 C13 H13 126.6 . . ?
N10 C13 H13 126.6 . . ?
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
Ag1 N1 2.1445(10) . ?
Ag1 N1 2.1445(10) 2_766 ?
N1 S2 1.6177(11) . ?
N1 S1 1.6270(11) . ?
S1 O1 1.4329(11) . ?
S1 O2 1.4344(12) . ?
S1 C1 1.8549(12) . ?
S1 S2 2.5224(4) . ?
S2 O3 1.4300(11) . ?
S2 O4 1.4427(11) . ?
S2 C1 1.8543(12) . ?
C1 F2 1.3136(14) . ?
C1 F1 1.3198(14) . ?
N10 C11 1.327(4) . ?
N10 C13 1.379(4) . ?
N10 C10 1.43(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N11 1.332(4) . ?
C11 H11 0.9500 . ?
N11 C12 1.365(3) . ?
N11 C14 1.484(4) . ?
C14 C15 1.56(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
