Fluoroborate ionic liquids as sodium battery electrolytes.
Duncan, Dale T.; Piper, Samantha L.; Forsyth, Maria; MacFarlane, Douglas R.; Kar, Mega; Physical chemistry chemical physics : PCCP 25 (2023) 27718–27730; doi:10.1039/d3cp03694d

data_7247490
_publ_section_title
;
 Fluoroborate ionic liquids as sodium battery electrolytes.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27718
_journal_page_last               27730
_journal_paper_doi               10.1039/d3cp03694d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C8 H8 B F12 O4, C9 H22 P'
_chemical_formula_sum            'C17 H30 B F12 O4 P'
_chemical_formula_weight         568.19
_chemical_name_systematic
'iso-butyl(diethyl)methyl phosphonium (tetrakis)trifluoroethoxy borate'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.444(3)
_cell_angle_beta                 80.521(3)
_cell_angle_gamma                77.435(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0301(3)
_cell_length_b                   9.9200(3)
_cell_length_c                   14.9196(4)
_cell_measurement_reflns_used    11041
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      80.4680
_cell_measurement_theta_min      4.5220
_cell_volume                     1285.34(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.416
_diffrn_reflns_theta_min         4.571
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.062
_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     370
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0586P)^2^+1.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4631
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp03694d2.cif
_cod_data_source_block           '[p112i4][b(tfe)4]_auto'
_cod_depositor_comments
'Adding full bibliography for 7247489--7247491.cif.'
_cod_database_code               7247490
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C21
 1.8 with sigma of 0.02
3. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Fixed Sof: C14(0.6) H14A(0.6) H14B(0.6) C16(0.6) H16A(0.6) H16B(0.6)
 H16C(0.6) C15(0.4) H15A(0.4) H15B(0.4) H15C(0.4) C13(0.4) H13A(0.4) H13B(0.4)
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C9(H9A,H9B), C7(H7A,H7B), C1(H1A,H1B), C14(H14A,
 H14B), C13(H13A,H13B), C20(H20A,H20B), C17(H17A,H17B)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_shelx_res_checksum              1011
_olex2_submission_special_instructions 'No special instructions were received'