Solvation structures of potassium bis(trifluoromethylsulfonyl)imide-glyme highly concentrated electrolytes and cycling on organic cathodes.
Geysens, Pieter; Heyns, Roy; Markowski, Robert; Ingenmey, Johannes; Van Meervelt, Luc; Vlad, Alexandru; Kirchner, Barbara; Fransaer, Jan; Binnemans, Koen; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3346–3362; doi:10.1039/d5dt02781k

data_7720312
_publ_section_title
;
 Solvation structures of potassium bis(trifluoromethylsulfonyl)imide-glyme
 highly concentrated electrolytes and cycling on organic cathodes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3346
_journal_page_last               3362
_journal_paper_doi               10.1039/d5dt02781k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '0.5(C16 H36 K O8), 0.125(C4 F12 N2 O8 S4)'
_chemical_formula_sum            'C8.5 H18 F1.5 K0.5 N0.25 O5 S0.5'
_chemical_formula_weight         267.81
_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             2023-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-09-15 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                80.5648(14)
_cell_angle_beta                 79.6470(14)
_cell_angle_gamma                88.3127(14)
_cell_formula_units_Z            4
_cell_length_a                   8.6966(4)
_cell_length_b                   8.7794(4)
_cell_length_c                   20.5773(10)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.6554
_cell_measurement_theta_min      2.7438
_cell_volume                     1524.61(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.670
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.199
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+1.3385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8781
_reflns_number_total             9344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02781k2.cif
_cod_data_source_block           kb3001
_cod_original_formula_sum        'C8.50 H18 F1.50 K0.50 N0.25 O5 S0.50'
_cod_database_code               7720312
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.933
_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
2. Others
 Fixed Sof: N2(0.5) S1(0.5) O9(0.5) O10(0.5) C17(0.5) F1(0.5) F2(0.5) F3(0.5)
 S2(0.5) O11(0.5) O12(0.5) C18(0.5) F4(0.5) F5(0.5) F6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17923
_shelx_fab_checksum              70950
_olex2_submission_special_instructions 'No special instructions were received'