Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes
Han, Sang-Don; Yun, Sung-Hyun; Borodin, Oleg; Seo, Daniel M.; Sommer, Roger D.; Young, Victor G.; Henderson, Wesley A.; The Journal of Physical Chemistry C 119 (2015) 8492–; doi:10.1021/acs.jpcc.5b00826

data_1554055
_publ_section_title
;
 Solvate Structures and Computational/Spectroscopic Characterization of
 LiPF6 Electrolytes
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              8492
_journal_paper_doi               10.1021/acs.jpcc.5b00826
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C5 H10 F3 Li0.5 O3 P0.5'
_chemical_formula_weight         194.09
_chemical_name_common            (DEC)2:LiPF6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2013.2-0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5125(6)
_cell_length_b                   21.8997(13)
_cell_length_c                   8.5903(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      24.9167
_cell_measurement_theta_min      2.5456
_cell_volume                     1789.5(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23513
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.774
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+14.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                1231
_reflns_number_total             1576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b00826_si_002.cif
_cod_data_source_block           (DEC)2:LiPF6
_cod_original_formula_sum        'C5 H10 F3 Li0.50 O3 P0.50'
_cod_database_code               1554055