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_7247491
_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, C8 H18 N'
_chemical_formula_sum            'C16 H26 B F12 N O4'
_chemical_formula_weight         535.17
_chemical_name_systematic
'N-methyl-N-propylpyrrolidinium (tetrakis)trifluoroethoxy borate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 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                90
_cell_angle_beta                 96.4010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.6281(2)
_cell_length_b                   18.6841(2)
_cell_length_c                   28.3710(3)
_cell_measurement_reflns_used    41756
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      78.1580
_cell_measurement_theta_min      3.9070
_cell_volume                     9286.17(18)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            100505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.100
_diffrn_reflns_theta_min         3.799
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.049
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         19930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.1216
_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^)+(0.1474P)^2^+52.8167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3503
_refine_ls_wR_factor_ref         0.3587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15996
_reflns_number_total             19930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp03694d2.cif
_cod_data_source_block           '[c3mpyr][btfe4]_auto'
_cod_depositor_comments
'Adding full bibliography for 7247489--7247491.cif.'
_cod_original_cell_volume        9286.16(18)
_cod_database_code               7247491
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C14(0.66667) H14A(0.66667) H14B(0.66667) C17(0.66667)
 H17A(0.66667) H17B(0.66667) H18D(0.66667) H18E(0.66667) H18F(0.66667)
 H18A(0.33333) H18B(0.33333) H18C(0.33333) F25(0.6667) F23(0.6667) F27(0.6667)
 F26(0.33333) F22(0.33333) F24(0.33333) C16(0.33333) H16A(0.33333)
 H16B(0.33333) C15(0.33333) H15A(0.33333) H15B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C37(H37A,H37B), C42(H42A,H42B), C36(H36A,H36B), C44(H44A,
 H44B), C45(H45A,H45B), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1H(H1HA,H1HB),
 C1I(H1IA,H1IB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1N(H1NA,H1NB), C1O(H1OA,H1OB),
  C30(H30A,H30B), C20(H20A,H20B), C33(H33A,H33B), C5(H5A,H5B), C31(H31A,H31B),
 C13(H13A,H13B), C21(H21A,H21B), C32(H32A,H32B), C25(H25A,H25B), C41(H41A,H41B),
  C43(H43A,H43B), C24(H24A,H24B), C29(H29A,H29B), C6(H6A,H6B), C23(H23A,H23B),
 C3(H3A,H3B), C22(H22A,H22B), C28(H28A,H28B), C2(H2A,H2B), C4(H4A,H4B),
 C14(H14A,H14B), C12(H12A,H12B), C11(H11A,H11B), C7(H7A,H7B), C10(H10A,H10B),
 C17(H17A,H17B), C16(H16A,H16B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C),
 C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C8(H8A,H8B,H8C), C18(H18D,H18E,H18F),
  C18(H18A,H18B,H18C)
;
_shelx_res_checksum              44955
_olex2_submission_special_instructions 'No special instructions were received'