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_1513735
_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            'C5 H4 F6 Li N O7 S2'
_chemical_formula_weight         375.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   5.79510(10)
_cell_length_b                   12.7103(2)
_cell_length_c                   16.8547(3)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    110
_cell_measurement_theta_max      34.47
_cell_measurement_theta_min      2.90
_cell_volume                     1241.47(4)
_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    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.926
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51077
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         37.88
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5440
_reflns_number_total             5986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ee42351d.txt
_cod_data_source_block           x10138
_cod_database_code               1513735