Insights into structure-property relationships in ionic liquids using cyclic perfluoroalkylsulfonylimides.
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; Chemical science 14 (2023) 2200–2214; doi:10.1039/d2sc06758g

data_1568365
_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         'C2 F4 N O4 S2, C9 H20 N'
_chemical_formula_sum            'C11 H20 F4 N2 O4 S2'
_chemical_formula_weight         384.41
_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   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                90
_cell_angle_beta                 98.622(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.25097(18)
_cell_length_b                   10.3115(2)
_cell_length_c                   19.7803(5)
_cell_measurement_reflns_used    12838
_cell_measurement_temperature    238(2)
_cell_measurement_theta_max      76.2000
_cell_measurement_theta_min      4.5470
_cell_volume                     1663.89(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      238.49(10)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
 --------------------------------------------------------------------------
   1  \w    -59.00   6.00   0.50    2.50    --  -47.45  93.00-108.00  130
   2  \w    -16.00  75.00   0.50    2.50    --   47.45 -93.00 139.00  182
   3  \w    -77.00 -51.00   0.50   15.00    --  -86.25  93.00-108.00   52
   4  \w   -124.00 -98.00   0.50   15.00    --  -86.25 -93.00 139.00   52
   5  \w    139.00 164.00   0.50   15.00    --  107.11  93.00-108.00   50
   6  \w     36.00 101.00   0.50   15.00    --  107.11 -93.00 139.00  130
   7  \w    -41.00  26.00   0.50    2.50    --  -47.45  37.00 -90.00  134
   8  \w    -25.00  23.00   0.50    2.50    --  -47.45  19.00 150.00   96
   9  \w    -12.00  26.00   0.50    2.50    --  -47.45  19.00-150.00   76
  10  \w   -120.00 -79.00   0.50    2.50    --  -47.45-125.00-120.00   82
  11  \w   -109.00 -71.00   0.50    2.50    --  -47.45-125.00 -90.00   76
  12  \w    -41.00  -1.00   0.50    2.50    --  -47.45  37.00-180.00   80
  13  \w    -10.00  18.00   0.50    2.50    --   47.45 -19.00-120.00   56
  14  \w    -50.00 -23.00   0.50   15.00    --  -86.25  45.00 -90.00   54
  15  \w    -43.00 -14.00   0.50   15.00    --  -86.25  45.00-120.00   58
  16  \w    -57.00 -28.00   0.50   15.00    --  -86.25  61.00  90.00   58
  17  \w    -53.00 -28.00   0.50   15.00    --  -86.25  61.00-180.00   50
  18  \w    -51.00 -14.00   0.50   15.00    --  -86.25  45.00  90.00   74
  19  \w    -51.00 -18.00   0.50   15.00    --  -86.25  45.00   0.00   66
  20  \w    -51.00 -15.00   0.50   15.00    --  -86.25  45.00  30.00   72
  21  \w     97.00 178.00   0.50   15.00    --  107.11  15.00 120.00  162
  22  \w     82.00 113.00   0.50   15.00    --  107.11-125.00 120.00   62
  23  \w     96.00 157.00   0.50   15.00    --  107.11  30.00 -60.00  122
  24  \w     35.00 117.00   0.50   15.00    --  107.11-125.00-120.00  164
  25  \w     37.00  86.00   0.50   15.00    --  107.11 -77.00-120.00   98
  26  \w    141.00 178.00   0.50   15.00    --  107.11  45.00   0.00   74
  27  \w     35.00  99.00   0.50   15.00    --  107.11 -94.00 -30.00  128
  28  \w     81.00 107.00   0.50   15.00    --  107.11 -94.00   0.00   52
  29  \w     37.00  69.00   0.50   15.00    --  107.11 -94.00   0.00   64
  30  \w    102.00 128.00   0.50   15.00    --  107.11  45.00   0.00   52
  31  \w    131.00 174.00   0.50   15.00    --  107.11  77.00 150.00   86
  32  \w     52.00  77.00   0.50   15.00    --  107.11-125.00 120.00   50
  33  \w     43.00  72.00   0.50   15.00    --  107.11 -77.00-150.00   58
  34  \w     92.00 154.00   0.50   15.00    --  107.11 125.00 -60.00  124
  35  \w     87.00 113.00   0.50   15.00    --  107.11  77.00 150.00   52
  36  \w     47.00  73.00   0.50   15.00    --  107.11-125.00 -90.00   52
  37  \w     35.00  60.00   0.50   15.00    --  107.11 -77.00 -30.00   50
  38  \w    100.00 126.00   0.50   15.00    --  107.11  45.00 -60.00   52
  39  \w    113.00 174.00   0.50   15.00    --  107.11  61.00  30.00  122
  40  \w     35.00  94.00   0.50   15.00    --  107.11 -77.00  30.00  118
  41  \w    123.00 178.00   0.50   15.00    --  107.11  15.00  60.00  110
  42  \w    149.00 176.00   0.50   15.00    --  107.11  45.00 -60.00   54
  43  \w     37.00  63.00   0.50   15.00    --  107.11 -61.00 120.00   52
  44  \w     75.00 102.00   0.50   15.00    --  107.11 -77.00 -30.00   54
  45  \w     98.00 123.00   0.50   15.00    --  107.11-133.00 153.67   50
  46  \w     87.00 116.00   0.50   15.00    --  107.11-125.00 -90.00   58
  47  \w     65.00  98.00   0.50   15.00    --  107.11 -94.00  90.00   66
  48  \w     40.00  82.00   0.50   15.00    --  107.11-133.00 153.67   84
  49  \w     66.00  92.00   0.50   15.00    --  107.11 -77.00 -90.00   52
  50  \w     35.00 116.00   0.50   15.00    --  107.11-125.00 -30.00  162

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.288
_diffrn_reflns_theta_min         4.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             800
_exptl_crystal_size_length       0.250
_exptl_crystal_size_rad          0.140
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0906
_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/[\s^2^(Fo^2^)+(0.1647P)^2^+0.8002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.2872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2927
_reflns_number_total             3488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06758g2.cif
_cod_data_source_block           KR1080_OneDomain
_cod_depositor_comments
'Adding full bibliography for 1568359--1568371.cif.'
_cod_original_cell_volume        1663.88(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568365
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14640