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_1568364
_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         'C16 H30 N6, F12 C4 N2 O8 S4'
_chemical_formula_sum            'C20 H30 F12 N6 O8 S4'
_chemical_formula_weight         838.74
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
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_cell_volume                     3471.91(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         77.412
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.59
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Capillary
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.315
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         15297
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      2.942
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0994
_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/[\s^2^(Fo^2^)+(0.0015P)^2^+3.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14490
_reflns_number_total             15297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06758g2.cif
_cod_data_source_block           twinred_twin1_hklf5_sx
_cod_depositor_comments
'Adding full bibliography for 1568359--1568371.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568364
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.472
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              51930