Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations
Nir Pour; Yossi Gofer; Dan T. Major; Doron Aurbach; Journal of the American Chemical Society 133 (2011) 6270–6278; doi:10.1021/ja1098512

data_4106022
_publ_section_title
;
 Structural Analysis of Electrolyte Solutions for Rechargeable Mg
 Batteries by Stereoscopic Means and DFT Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6270
_journal_page_last               6278
_journal_paper_doi               10.1021/ja1098512
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C24 H20 Al'
_chemical_formula_sum            'C48 H68 Al Cl3 Mg2 O6'
_chemical_formula_weight         922.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.126(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5236(9)
_cell_length_b                   16.3584(10)
_cell_length_c                   39.2632(19)
_cell_measurement_reflns_used    54373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.55
_cell_volume                     9899.5(10)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker KappaApex2 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            54373
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         19768
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0855
_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^)+(0.0751P)^2^+43.6341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                14150
_reflns_number_total             19768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1098512_si_002.cif
_cod_data_source_block           go1a
_cod_database_code               4106022