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_1547898
_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_formula_moiety         'C20 H50 Cl4 Mg3 O10, 2(Al Cl4)'
_chemical_formula_sum            'C20 H50 Al2 Cl12 Mg3 O10'
_chemical_formula_weight         1002.89
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                80.016(3)
_cell_angle_beta                 81.571(3)
_cell_angle_gamma                85.031(3)
_cell_formula_units_Z            6
_cell_length_a                   12.3498(8)
_cell_length_b                   16.4651(11)
_cell_length_c                   35.607(2)
_cell_measurement_reflns_used    33909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7180
_cell_measurement_theta_min      4.4250
_cell_volume                     7039.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            62086
_diffrn_reflns_point_group_measured_fraction_full 0.626
_diffrn_reflns_point_group_measured_fraction_max 0.620
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.907
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3096
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Flack x determined using 6434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2616
_refine_ls_number_reflns         33093
_refine_ls_number_restraints     1755
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1387
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1660P)^2^+218.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3562
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.316
_reflns_Friedel_fraction_full    0.305
_reflns_Friedel_fraction_max     0.297
_reflns_number_gt                31096
_reflns_number_total             33093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b05452_si_005.cif
_cod_data_source_block           aurb3
_cod_depositor_comments
'Adding full bibliography for 1547897--1547901.cif.'
_cod_database_code               1547898
_shelx_shelxl_version_number     2016/4
_oxdiff_exptl_absorpt_empirical_full_min 0.672
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              41007
_shelx_hkl_checksum              47159