Solvate structures and spectroscopic characterization of LiTFSI electrolytes.
Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.; The journal of physical chemistry. B 118 (2014) 13601–13608; doi:10.1021/jp505006x

data_1518285
_publ_section_title
;
 Solvate structures and spectroscopic characterization of LiTFSI
 electrolytes.
;
_journal_issue                   47
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13601
_journal_page_last               13608
_journal_paper_doi               10.1021/jp505006x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C38 H24 F6 Li N7 O4 S2'
_chemical_formula_weight         827.70
_chemical_name_systematic        (PHEN)3-LiTFSI
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.371(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.363(6)
_cell_length_b                   12.764(2)
_cell_length_c                   29.777(8)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.27
_cell_volume                     7281(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            154797
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         35.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         28454
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                13335
_reflns_number_total             28454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp505006x_si_003.cif
_cod_data_source_block           (PHEN)3-LiTFSI
_cod_depositor_comments
'Adding full bibliography for 1518282--1518285.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518285