Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research
Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron; The Journal of Physical Chemistry C 121 (2017) 24909–; doi:10.1021/acs.jpcc.7b05452

data_1547897
_publ_section_title
;
 Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane
 Solutions in the Context of Mg Batteries Research
;
_journal_issue                   45
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24909
_journal_paper_doi               10.1021/acs.jpcc.7b05452
_journal_volume                  121
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H40 Cl2 Mg2 O8, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C20 H40 Cl2 F12 Mg2 N2 O16 S4'
_chemical_formula_weight         1040.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.817(5)
_cell_length_b                   8.7512(15)
_cell_length_c                   39.949(7)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.72
_cell_volume                     8676(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            108099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+3.7007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                14503
_reflns_number_total             16747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b05452_si_004.cif
_cod_data_source_block           ms8
_cod_depositor_comments
'Adding full bibliography for 1547897--1547901.cif.'
_cod_database_code               1547897
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              13649
_shelx_hkl_checksum              50876