2,4-Dimethoxy-2,4-dimethylpentan-3-one: An Aprotic Solvent Designed for Stability in Li-O<sub>2</sub> Cells.
Sharon, Daniel; Sharon, Pessia; Hirshberg, Daniel; Salama, Michael; Afri, Michal; Shimon, Linda J. W.; Kwak, Won-Jin; Sun, Yang-Kook; Frimer, Aryeh A.; Aurbach, Doron; Journal of the American Chemical Society 139 (2017) 11690–11693; doi:10.1021/jacs.7b06414

data_4131525
_publ_section_title
;
 2,4-Dimethoxy-2,4-dimethylpentan-3-one: An Aprotic Solvent Designed for
 Stability in Li-O<sub>2</sub> Cells.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11690
_journal_page_last               11693
_journal_paper_doi               10.1021/jacs.7b06414
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C20 H36 F6 Li N O10 S2'
_chemical_formula_sum            'C20 H36 F6 Li N O10 S2'
_chemical_formula_weight         635.56
_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
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 103.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2666(7)
_cell_length_b                   9.0525(4)
_cell_length_c                   19.2398(8)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.23
_cell_volume                     2919.2(2)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         2.181
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.1814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6357
_reflns_number_total             7931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b06414_si_002.cif
_cod_data_source_block           DMDP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131525
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              87516
_shelx_hkl_checksum              83354