Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms
McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg; Vatamanu, Jenel; Boyle, Paul D.; Henderson, Wesley A.; Energy & Environmental Science 7 (2014) 416–; doi:10.1039/c3ee42351d

data_1513736
_publ_section_title
;
 Concentrated electrolytes: decrypting electrolyte properties and
 reassessing Al corrosion mechanisms
;
_journal_issue                   1
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              416
_journal_paper_doi               10.1039/c3ee42351d
_journal_volume                  7
_journal_year                    2014
_chemical_formula_sum            'C11 H12 F6 Li N O13 S2'
_chemical_formula_weight         551.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.729(3)
_cell_length_b                   14.045(5)
_cell_length_c                   16.041(6)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.54
_cell_volume                     1966.6(12)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            133179
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         37.82
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), 5097 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.5247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                7953
_reflns_number_total             10519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ee42351d.txt
_cod_data_source_block           x12120
_cod_original_cell_volume        1966.5(12)
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               1513736