Enhanced oxidative stability of non-Grignard magnesium electrolytes through ligand modification
Emily G. Nelson; Jeff W. Kampf; Bart M. Bartlett; Chem.Commun. 50 (2014) 5193–; doi:10.1039/C3CC47277A

data_7112645
_publ_section_title
;
 Enhanced oxidative stability of non-Grignard magnesium electrolytes
 through ligand modification
;
_journal_name_full               Chem.Commun.
_journal_page_first              5193
_journal_paper_doi               10.1039/C3CC47277A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C7 H4 Al Cl3 F3 O'
_chemical_formula_sum            'C31 H52 Al Cl6 F3 Mg2 O7'
_chemical_formula_weight         882.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.9228(4)
_cell_length_b                   15.0009(3)
_cell_length_c                   28.215(2)
_cell_measurement_reflns_used    143894
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.20
_cell_volume                     8432.3(6)
_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      85(2)
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1127
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            243483
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.679
_exptl_absorpt_correction_T_max  0.6519
_exptl_absorpt_correction_T_min  0.4863
_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    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00066(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+21.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                7043
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47277a.txt
_cod_data_source_block           en51302a
_cod_original_cell_volume        8432.4(6)
_cod_database_code               7112645