Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries
Murugesan, Sankaran; Quintero, Oliver A.; Chou, Brendan P.; Xiao, Penghao; Park, Kyusung; Hall, Justin W.; Jones, Richard A.; Henkelman, Graeme; Goodenough, John B.; Stevenson, Keith J.; J. Mater. Chem. A 2 (2014) 2194–; doi:10.1039/C3TA15010K

data_7239563
_publ_section_title
;
 Wide electrochemical window ionic salt for use in electropositive metal
 electrodeposition and solid state Li-ion batteries
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              2194
_journal_paper_doi               10.1039/C3TA15010K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C9 H20 N 1+, F6 P 1-'
_chemical_formula_sum            'C9 H20 F6 N P'
_chemical_formula_weight         287.2269
_chemical_melting_point          383
_chemical_name_common
'N-methyl-N-propylpiperidinium hexafluorophosphate'
_chemical_name_systematic
'1-methyl-1-propylpiperidinium hexafluorophosphate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 110.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.019(3)
_cell_length_b                   15.518(3)
_cell_length_c                   14.001(3)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.9699
_cell_measurement_theta_min      1.8373
_cell_volume                     2645.0(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29986
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'Fine-focus Sealed Tube'
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T. Higashi, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method
'Slow evaporation from dichloromethane at ambient temperature'
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1800
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0490P)^2^+0.3323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                5427
_reflns_number_total             6789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta15010k.txt
_cod_data_source_block           PP13PF6
_cod_original_cell_volume        2644.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239563