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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/1/56/83/1568360.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_1568360
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         'C7 H11 F2 N3 O4 S2'
_chemical_formula_sum            'C7 H11 F2 N3 O4 S2'
_chemical_formula_weight         303.31
_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
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.988(2)
_cell_angle_beta                 110.473(2)
_cell_angle_gamma                105.270(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9455(2)
_cell_length_b                   8.6095(2)
_cell_length_c                   9.9932(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0880
_cell_measurement_theta_min      4.8790
_cell_volume                     603.04(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.473
_diffrn_reflns_theta_min         4.839
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
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_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0325
_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)+(0.0425P)²+0.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2456
_reflns_number_total             2520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06758g2.cif
_cod_data_source_block           LuZa063_YoBe_a
_cod_depositor_comments
'Adding full bibliography for 1568359--1568371.cif.'
_cod_database_code               1568360
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
S1 S 0.53844(5) 0.89924(5) 0.75338(4) 0.01715(12) Uani 1 1 d . . . . .
F1 F 0.39033(14) 0.82152(12) 0.45611(11) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.4120(2) 0.99445(17) 0.73929(16) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.4601(2) 0.71984(18) 0.78231(15) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.5152(2) 0.79359(19) 0.57284(17) 0.0144(3) Uani 1 1 d . . . . .
F2 F 0.67853(13) 0.81628(12) 0.55700(11) 0.0187(2) Uani 1 1 d . . . . .
S2 S 0.42265(5) 0.60341(4) 0.63140(4) 0.01314(11) Uani 1 1 d . . . . .
O2 O 0.73513(19) 0.98402(17) 0.84561(15) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.1641(2) 0.39446(19) 0.86382(16) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.0663(2) 0.4772(2) 0.78105(17) 0.0168(3) Uani 1 1 d . . . . .
H2 H -0.012680 0.439953 0.679803 0.020 Uiso 1 1 calc R U . . .
O3 O 0.22445(16) 0.52416(16) 0.54060(13) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.0982(2) 0.62188(17) 0.86468(16) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.2205(3) 0.6315(2) 1.00465(19) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.267325 0.721157 1.086087 0.026 Uiso 1 1 calc R U . . .
O4 O 0.54192(17) 0.50056(14) 0.65428(12) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.2614(3) 0.4882(2) 1.00389(18) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.342196 0.458193 1.085005 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0637(3) 0.1553(2) 0.6610(2) 0.0262(4) Uani 1 1 d . . . . .
H6A H 0.119556 0.236340 0.613676 0.039 Uiso 1 1 calc R U . A 1
H6B H -0.073054 0.136730 0.626388 0.039 Uiso 1 1 calc R U . A 1
H6C H 0.085788 0.051154 0.636675 0.039 Uiso 1 1 calc R U . A 1
C7 C 0.0257(3) 0.7527(2) 0.8116(2) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.129451 0.842845 0.809508 0.042 Uiso 1 1 calc R U . . .
H7B H -0.027682 0.794361 0.876996 0.042 Uiso 1 1 calc R U . . .
H7C H -0.073322 0.708794 0.712673 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1538(13) 0.2189(8) 0.8236(6) 0.0244(12) Uani 0.58(2) 1 d . U P B 1
H5A H 0.079154 0.149762 0.869711 0.029 Uiso 0.58(2) 1 calc R U P B 1
H5AB H 0.283419 0.210629 0.861775 0.029 Uiso 0.58(2) 1 calc R U P B 1
C105 C 0.2073(16) 0.2476(13) 0.8083(10) 0.0266(17) Uani 0.42(2) 1 d . U P B 2
H10A H 0.333811 0.284558 0.803722 0.032 Uiso 0.42(2) 1 calc R U P B 2
H10B H 0.211934 0.173113 0.877615 0.032 Uiso 0.42(2) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 S1 O2 116.20(9) . . ?
O1 S1 N1 113.92(8) . . ?
O2 S1 N1 113.18(8) . . ?
O1 S1 C1 112.23(8) . . ?
O2 S1 C1 110.44(8) . . ?
N1 S1 C1 87.36(7) . . ?
O1 S1 S2 121.76(6) . . ?
O2 S1 S2 122.01(6) . . ?
N1 S1 S2 39.44(5) . . ?
C1 S1 S2 47.94(5) . . ?
S1 N1 S2 101.22(8) . . ?
F2 C1 F1 109.28(13) . . ?
F2 C1 S2 116.94(11) . . ?
F1 C1 S2 114.89(11) . . ?
F2 C1 S1 114.39(11) . . ?
F1 C1 S1 115.76(11) . . ?
S2 C1 S1 83.91(7) . . ?
O4 S2 O3 116.80(8) . . ?
O4 S2 N1 111.58(7) . . ?
O3 S2 N1 113.55(8) . . ?
O4 S2 C1 113.98(7) . . ?
O3 S2 C1 109.91(7) . . ?
N1 S2 C1 87.46(7) . . ?
O4 S2 S1 123.18(5) . . ?
O3 S2 S1 119.88(6) . . ?
N1 S2 S1 39.33(5) . . ?
C1 S2 S1 48.15(5) . . ?
C2 N2 C4 109.04(15) . . ?
C2 N2 C5 127.5(3) . . ?
C4 N2 C5 122.9(2) . . ?
C2 N2 C105 125.4(4) . . ?
C4 N2 C105 123.5(3) . . ?
N2 C2 N3 108.17(14) . . ?
N2 C2 H2 125.9 . . ?
N3 C2 H2 125.9 . . ?
C2 N3 C3 108.97(14) . . ?
C2 N3 C7 124.82(15) . . ?
C3 N3 C7 126.04(15) . . ?
C4 C3 N3 106.69(15) . . ?
C4 C3 H3 126.7 . . ?
N3 C3 H3 126.7 . . ?
C3 C4 N2 107.13(15) . . ?
C3 C4 H4 126.4 . . ?
N2 C4 H4 126.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C5 C6 111.3(4) . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5AB 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C6 C105 N2 112.1(5) . . ?
C6 C105 H10A 109.2 . . ?
N2 C105 H10A 109.2 . . ?
C6 C105 H10B 109.2 . . ?
N2 C105 H10B 109.2 . . ?
H10A C105 H10B 107.9 . . ?
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
S1 O1 1.4350(12) . ?
S1 O2 1.4407(14) . ?
S1 N1 1.6029(15) . ?
S1 C1 1.8581(16) . ?
S1 S2 2.4805(5) . ?
F1 C1 1.3332(18) . ?
N1 S2 1.6066(14) . ?
C1 F2 1.3283(18) . ?
C1 S2 1.8522(16) . ?
S2 O4 1.4377(12) . ?
S2 O3 1.4402(12) . ?
N2 C2 1.327(2) . ?
N2 C4 1.374(2) . ?
N2 C5 1.496(6) . ?
N2 C105 1.497(9) . ?
C2 N3 1.335(2) . ?
C2 H2 0.9500 . ?
N3 C3 1.375(2) . ?
N3 C7 1.461(2) . ?
C3 C4 1.356(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C105 1.484(8) . ?
C6 C5 1.499(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
