A magnesium tetraphenylaluminate battery electrolyte exhibits a wide electrochemical potential window and reduces stainless steel corrosion
Nelson, Emily G.; Brody, Scott I.; Kampf, Jeff W.; Bartlett, Bart M.; J. Mater. Chem. A 2 (2014) 18194–; doi:10.1039/C4TA04625K

data_7235802
_publ_section_title
;
 A magnesium tetraphenylaluminate battery electrolyte exhibits a wide
 electrochemical potential window and reduces stainless steel corrosion
;
_journal_issue                   43
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              18194
_journal_paper_doi               10.1039/C4TA04625K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C60 H78 Cl2 Mg4 O12'
_chemical_formula_sum            'C60 H78 Cl2 Mg4 O12'
_chemical_formula_weight         1159.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8707(7)
_cell_length_b                   19.0698(4)
_cell_length_c                   12.8991(7)
_cell_measurement_reflns_used    46672
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.30
_cell_volume                     3095.5(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75202
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.6604
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0478P)^2^+0.8349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                5345
_reflns_number_total             5663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta04625k2.cif
_cod_data_source_block           en5153
_cod_original_cell_volume        3095.5(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7235802