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_7247489
_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         'C12 H4 B F24 O4, C8 H18 N'
_chemical_formula_sum            'C20 H22 B F24 N O4'
_chemical_formula_weight         807.19
_chemical_name_systematic
'N-methyl-N-propylpyrrolidinium (tetrakis)hexafluoroisopropoxy 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     direct
_audit_creation_date             2022-12-02
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
;
2023-03-07 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.623(2)
_cell_angle_beta                 94.957(3)
_cell_angle_gamma                93.773(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6128(3)
_cell_length_b                   11.9192(3)
_cell_length_c                   14.6382(4)
_cell_measurement_reflns_used    15753
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.9630
_cell_measurement_theta_min      3.6960
_cell_volume                     1490.27(8)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.875
_diffrn_reflns_theta_min         3.725
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74708
_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.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0676P)^2^+0.6869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5304
_reflns_number_total             6319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp03694d2.cif
_cod_data_source_block           '[c3mpyr][b(hfip)4]_auto'
_cod_depositor_comments
'Adding full bibliography for 7247489--7247491.cif.'
_cod_database_code               7247489
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C1(H1), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,
 H15B), C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              56485
_olex2_submission_special_instructions 'No special instructions were received'