High-concentration LiPF<sub>6</sub>/sulfone electrolytes: structure, transport properties, and battery application.
Ugata, Yosuke; Chen, Yichuan; Miyazaki, Shuhei; Sasagawa, Shohei; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru; Physical chemistry chemical physics : PCCP 25 (2023) 29566–29575; doi:10.1039/d3cp04561g

data_7247524
_publ_section_title
;
 High-concentration LiPF<sub>6</sub>/sulfone electrolytes: structure,
 transport properties, and battery application.
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              29566
_journal_page_last               29575
_journal_paper_doi               10.1039/d3cp04561g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C5 H8 F3 Li O4.999 S2'
_chemical_formula_sum            'C5 H8 F3 Li O5 S2'
_chemical_formula_weight         276.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.014(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5408(8)
_cell_length_b                   23.905(2)
_cell_length_c                   10.7593(8)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      3.2270
_cell_volume                     2196.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_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     -7.00  18.00   0.50    5.11    --    5.30 -37.00  91.00   50
  2  \w    -68.00 -18.00   0.50    5.11    --    5.30 -37.00  91.00  100
  3  \w     30.00  56.00   0.50    5.11    --    5.30  37.00-112.00   52
  4  \w    -83.00  44.00   0.50    5.11    --    5.30 -38.00   0.00  254
  5  \w    -27.00  23.00   0.50    5.11    --   -6.10 -57.00 -90.00  100
  6  \w     -6.00  83.00   0.50    5.11    --   -6.10  57.00 -60.00  178
  7  \w    -65.00 -38.00   0.50    5.11    --   -6.10 -57.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668913000
_diffrn_orient_matrix_UB_12      -0.0138125000
_diffrn_orient_matrix_UB_13      -0.0250559000
_diffrn_orient_matrix_UB_21      0.0308331000
_diffrn_orient_matrix_UB_22      0.0024792000
_diffrn_orient_matrix_UB_23      -0.0605864000
_diffrn_orient_matrix_UB_31      0.0380709000
_diffrn_orient_matrix_UB_32      -0.0261770000
_diffrn_orient_matrix_UB_33      0.0076850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1005P)^2^+4.5821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04561g2.cif
_cod_data_source_block           190426litfo_sl_1_4-50c
_cod_depositor_comments
'Adding full bibliography for 7247523--7247524.cif.'
_cod_database_code               7247524
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: S002(0.5) O1(0.666) H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5)
 H5BC(0.5) H5BD(0.5) H5AA(0.5) H5AB(0.5) C3(0.5) H3A(0.5) H3B(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) S1(0.5) O3(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C5(H5BC,H5BD), C5(H5AA,H5AB), C6(H6A,H6B),
 C3(H3A,H3B), C1(H1A,H1B)
;
_shelx_res_checksum              58574
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.311
_oxdiff_exptl_absorpt_empirical_full_min 0.475