Fluorine-free salts for aqueous lithium-ion and sodium-ion battery electrolytes
Hosseini-Bab-Anari, Elham; Boschin, Andrea; Mandai, Toshihiko; Masu, Hyuma; Moth-Poulsen, Kasper; Johansson, Patrik; RSC Advances 6 (2016) 85194–; doi:10.1039/C6RA19623C

data_7236254
_publ_section_title
;
 Fluorine-free salts for aqueous lithium-ion and sodium-ion battery
 electrolytes
;
_journal_issue                   88
_journal_name_full               'RSC Advances'
_journal_page_first              85194
_journal_paper_doi               10.1039/C6RA19623C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C10 H28 Li N O9 S2'
_chemical_formula_weight         377.40
_chemical_name_common            LiMM4411
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-07-12 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.2871(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4370(12)
_cell_length_b                   15.0453(12)
_cell_length_c                   9.4300(8)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.3282
_cell_measurement_theta_min      2.5671
_cell_volume                     1731.6(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4912
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         2.149
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.305
_refine_ls_abs_structure_details
;
Flack x determined using 410 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0325P)^2^+0.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2252
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra19623c2.cif
_cod_data_source_block           I
_cod_database_code               7236254
_shelx_res_checksum              65166