Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF<sub>4</sub>/Sulfone Solutions.
Ugata, Yosuke; Sasagawa, Shohei; Tatara, Ryoichi; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru; The journal of physical chemistry. B 125 (2021) 6600–6608; doi:10.1021/acs.jpcb.1c01361

data_1563411
_publ_section_title
;
 Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly
 Concentrated LiBF<sub>4</sub>/Sulfone Solutions.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6600
_journal_page_last               6608
_journal_paper_doi               10.1021/acs.jpcb.1c01361
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'C2 H6 B F4 Li O2 S'
_chemical_formula_weight         187.88
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1068(4)
_cell_length_b                   8.5769(6)
_cell_length_c                   17.3195(11)
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.9470
_cell_measurement_theta_min      4.1300
_cell_volume                     758.60(9)
_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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4646
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.096
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92686
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 484 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0545P)^2^+0.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                1421
_reflns_number_total             1550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c01361_si_002.cif
_cod_data_source_block           LiBF4_DMS=1_1
_cod_depositor_comments          'Adding full bibliography for 1563411.cif.'
_cod_database_code               1563411
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17566
_shelx_hkl_checksum              71425