Molecular design principles of ionic liquids with a sulfonyl fluoride moiety
Siegel, David J.; Anderson, Grace I.; Cyr, Noah; Lambrecht, Daniel S.; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan; New Journal of Chemistry 45 (2021) 2443–2452; doi:10.1039/D0NJ05603K

data_7060306
_publ_section_title
;
 Molecular design principles of ionic liquids with a sulfonyl fluoride
 moiety
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2443
_journal_page_last               2452
_journal_paper_doi               10.1039/D0NJ05603K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H9 F N3 O4 S, C2 F6 N O4 S2'
_chemical_formula_sum            'C8 H9 F7 N4 O8 S3'
_chemical_formula_weight         518.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.373(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9991(7)
_cell_length_b                   14.4267(15)
_cell_length_c                   15.7810(16)
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1115
_cell_measurement_theta_min      2.5844
_cell_volume                     1820.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23921
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.149
_diffrn_reflns_theta_min         2.547
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.746545
_exptl_absorpt_correction_T_min  0.597826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0557P)^2^+2.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4834
_reflns_number_total             6289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05603k2.cif
_cod_data_source_block           SiegelD_mim5nitroSOF2_NTF2_01132020_0m_5
_cod_depositor_comments
'Adding full bibliography for 7060306--7060309.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060306
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              54352
_shelx_hkl_checksum              18810