Evolving better solvate electrolytes for lithium secondary batteries.
Philippi, Frederik; Middendorf, Maleen; Shigenobu, Keisuke; Matsuyama, Yuna; Palumbo, Oriele; Pugh, David; Sudoh, Taku; Dokko, Kaoru; Watanabe, Masayoshi; Schönhoff, Monika; Shinoda, Wataru; Ueno, Kazuhide; Chemical science 15 (2024) 7342–7358; doi:10.1039/d4sc01492h

data_1571424
_publ_section_title
;
 Evolving better solvate electrolytes for lithium secondary batteries.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7342
_journal_page_last               7358
_journal_paper_doi               10.1039/d4sc01492h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C7 H9 Li N2 O3 S'
_chemical_formula_sum            'C7 H9 Li N2 O3 S'
_chemical_formula_weight         208.16
_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             2024-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.120(3)
_cell_angle_beta                 97.915(4)
_cell_angle_gamma                113.035(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7137(3)
_cell_length_b                   7.9569(3)
_cell_length_c                   11.1702(4)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.3660
_cell_measurement_theta_min      6.1940
_cell_volume                     531.30(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    107.00 135.00   0.50    0.50    --   45.70  19.00-180.00   56
  2  \w    -43.00 103.00   0.50    0.50    --   45.70  19.00-180.00  292
  3  \w     45.00  90.00   0.50    0.50    --   45.70  57.00-120.00   90
  4  \w      3.00  60.00   0.50    0.50    --   45.70  82.00  30.00  114
  5  \w      3.00  48.00   0.50    0.50    --   45.70 -57.00-150.00   90
  6  \w     52.00  90.00   0.50    0.50    --   45.70 -57.00-150.00   76
  7  \w     60.00 142.00   0.50    0.50    --   98.30 -82.00  30.00  164
  8  \w     24.00  53.00   0.50    0.50    --   98.30 -82.00  30.00   58
  9  \w     32.00 141.00   0.50    0.50    --   98.30 -61.00  30.00  218
 10  \w      9.00  48.00   0.50    0.50    --   98.30  15.00 150.00   78
 11  \w     65.00 113.00   0.50    0.50    --   98.30  15.00 150.00   96
 12  \w    122.00 186.00   0.50    0.50    --   98.30  15.00 150.00  128
 13  \w     13.00  48.00   0.50    0.50    --   98.30 -82.00-120.00   70
 14  \w    100.00 145.00   0.50    0.50    --   98.30 -82.00-120.00   90
 15  \w     81.00 106.00   0.50    0.50    --   98.30 -77.00  90.00   50
 16  \w     74.00 188.00   0.50    0.50    --   98.30  15.00  60.00  228
 17  \w     63.00 108.00   0.50    0.50    --   98.30 -82.00 -30.00   90
 18  \w     11.00  54.00   0.50    0.50    --   98.30 -82.00 -30.00   86
 19  \w     11.00 107.00   0.50    0.50    --   98.30 -61.00-180.00  192
 20  \w     96.00 121.00   0.50    0.50    --   98.30  61.00-120.00   50
 21  \w     33.00 134.00   0.50    0.50    --   98.30 -82.00-180.00  202
 22  \w     89.00 137.00   0.50    0.50    --   98.30 -82.00-150.00   96
 23  \w      9.00  39.00   0.50    0.50    --   98.30  15.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4630
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.791
_diffrn_reflns_theta_min         6.187
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
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    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0831P)^2^+0.2210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1890
_reflns_number_total             1993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01492h3.cif
_cod_data_source_block           LiCMs(CN)2
_cod_depositor_comments
'Adding full bibliography for 1571419--1571424.cif.'
_cod_database_code               1571424
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C5(0.35) C6(0.35) H6A(0.35) H6B(0.35) H6C(0.35) C7(0.35) H7A(0.35)
 H7B(0.35) H7C(0.35) C5A(0.35) C6A(0.35) H6AA(0.35) H6AB(0.35) H6AC(0.35)
 C7A(0.35) H7AA(0.35) H7AB(0.35) H7AC(0.35) C5B(0.3) C6B(0.3) H6BA(0.3)
 H6BB(0.3) H6BC(0.3) C7B(0.3) H7BA(0.3) H7BB(0.3) H7BC(0.3)
4.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C6A(H6AA,H6AB,H6AC),
 C7A(H7AA,H7AB,H7AC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC)
;
_shelx_res_checksum              66453
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;