Sulfolane-Based Highly Concentrated Electrolytes of Lithium Bis(trifluoromethanesulfonyl)amide: Ionic Transport, Li-Ion Coordination, and Li‒S Battery Performance
Nakanishi, Azusa; Ueno, Kazuhide; Watanabe, Daiki; Ugata, Yosuke; Matsumae, Yoshiharu; Liu, Jiali; Thomas, Morgan L.; Dokko, Kaoru; Watanabe, Masayoshi; The Journal of Physical Chemistry C 123 (2019) 14229–; doi:10.1021/acs.jpcc.9b02625

data_1554138
_publ_section_title
;
 Sulfolane-Based Highly Concentrated Electrolytes of Lithium
 Bis(trifluoromethanesulfonyl)amide: Ionic Transport, Li-Ion Coordination,
 and Li--S Battery Performance
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              14229
_journal_paper_doi               10.1021/acs.jpcc.9b02625
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C6 H8 F6 Li N O6 S3'
_chemical_formula_sum            'C6 H8 F6 Li N O6 S3'
_chemical_formula_weight         407.25
_chemical_name_systematic        C6H8LiNO6F6S3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6999(5)
_cell_length_b                   12.2951(6)
_cell_length_c                   14.5055(9)
_cell_measurement_reflns_used    5356
_cell_measurement_temperature    223
_cell_measurement_theta_max      29.3120
_cell_measurement_theta_min      3.1950
_cell_volume                     1551.60(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.8915
_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    -25.00   2.00   0.50    1.02    --   -0.10 -74.00 167.00   54
  2  \w      0.00  27.00   0.50    1.02    --   -0.10  38.00  60.00   54
  3  \w    -81.00 -47.00   0.50    1.02    --   -0.10 -38.00 150.00   68
  4  \w    -29.00  16.00   0.50    1.02    --   -0.10 -38.00 150.00   90
  5  \w    -87.00 -12.00   0.50    1.02    --   -0.10 -57.00  60.00  150
  6  \w     28.00  53.00   0.50    1.02    --   -0.10  38.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0411408000
_diffrn_orient_matrix_UB_12      -0.0418883000
_diffrn_orient_matrix_UB_13      0.0228495000
_diffrn_orient_matrix_UB_21      0.0523378000
_diffrn_orient_matrix_UB_22      -0.0027016000
_diffrn_orient_matrix_UB_23      -0.0374214000
_diffrn_orient_matrix_UB_31      0.0470559000
_diffrn_orient_matrix_UB_32      0.0396001000
_diffrn_orient_matrix_UB_33      0.0216233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.184
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Flack x determined using 1354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_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     208
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0472
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                3573
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b02625_si_002.cif
_cod_data_source_block           exp_50
_cod_database_code               1554138
_chemical_oxdiff_formula         'Li N S3 O6 C6 H8 F6'
_diffrn_oxdiff_ac3_digest_frames
;
01d03b1c44e4cbc0b86b1a90ee9aa4e3fd0003250d9
;
_diffrn_oxdiff_ac3_digest_hkl
;
0186f7dfd51fdea9afbaf143bbabc30e6a2aa5
;
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
;
_shelx_res_checksum              90347
_shelx_hkl_checksum              9493
_shelx_shelxl_version_number     2014/7
_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.883