Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes.
Dokko, Kaoru; Watanabe, Daiki; Ugata, Yosuke; Thomas, Morgan L.; Tsuzuki, Seiji; Shinoda, Wataru; Hashimoto, Kei; Ueno, Kazuhide; Umebayashi, Yasuhiro; Watanabe, Masayoshi; The journal of physical chemistry. B 122 (2018) 10736–10745; doi:10.1021/acs.jpcb.8b09439

data_1554052
_publ_section_title
;
 Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated
 Sulfolane-Based Liquid Electrolytes.
;
_journal_issue                   47
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              10736
_journal_page_last               10745
_journal_paper_doi               10.1021/acs.jpcb.8b09439
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         '0.4(C16 H32 Cl2 Li2 O16 S4)'
_chemical_formula_sum            'C4 H4 Cl Li O10 S'
_chemical_formula_weight         286.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.157(16)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   8.7664(13)
_cell_length_b                   8.5519(19)
_cell_length_c                   19.416(5)
_cell_measurement_temperature    223
_cell_volume                     1451.8(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.201
_diffrn_reflns_theta_min         2.103
_exptl_absorpt_coefficient_mu    0.546
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             720
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.0840
_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^)+(0.0862P)^2^+0.5928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1715
_reflns_number_total             3930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b09439_si_004.cif
_cod_data_source_block           watanabelab_160512_p57_clo4_sl_1_25
_cod_database_code               1554052
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C4(H4A,H4B), C1(H1A,H1B), C8(H8A,H8B), C2(H2A,H2B),
 C3(H3A,H3B), C6(H6A,H6B)
;
_shelx_res_checksum              14542
_shelx_hkl_checksum              84644
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'