Multi-ionic lithium salts increase lithium ion transference numbers in ionic liquid gel separators
Chinnam, Parameswara Rao; Chatare, Vijay; Chereddy, Sumanth; Mantravadi, Ramya; Gau, Michael; Schwab, Joe; Wunder, Stephanie L.; Journal of Materials Chemistry A 4 (2016) 14380–; doi:10.1039/C6TA05499D

data_7236343
_publ_section_title
;
 Multi-ionic lithium salts increase lithium ion transference numbers in
 ionic liquid gel separators
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14380
_journal_paper_doi               10.1039/C6TA05499D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C48 H72 F12 N4 O16 S4 Si8'
_chemical_formula_sum            'C48 H72 F12 N4 O16 S4 Si8'
_chemical_formula_weight         1542.05
_chemical_melting_point          ?
_chemical_name_common            4merNH-TFSI
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                89.699(14)
_cell_angle_beta                 85.466(5)
_cell_angle_gamma                78.305(4)
_cell_formula_units_Z            2
_cell_length_a                   11.371(3)
_cell_length_b                   16.642(4)
_cell_length_c                   19.433(5)
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.42
_cell_volume                     3589.6(16)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_molecular_graphics    XP
_computing_publication_material  'APEX2 Report Generator (Bruker-AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kappa APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.051
_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  .7456
_exptl_absorpt_correction_T_min  .6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
40468 Corrected reflections written to file mo_2250_0m.hkl
 Estimated minimum and maximum transmission:  0.6541  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.00150
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          .335
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         10298
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0759
_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^)+(0.1054P)^2^+11.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7086
_reflns_number_total             10298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta05499d2.cif
_cod_data_source_block           solve1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not determined' was
changed to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3589.5(15)
_cod_database_code               7236343
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39806