A general synthetic methodology to access magnesium aluminate electrolyte systems for Mg batteries
Keyzer, Evan N.; Lee, Jeongjae; Liu, Zigeng; Bond, Andrew D.; Wright, Dominic S.; Grey, Clare P.; Journal of Materials Chemistry A 7 (2019) 2677–; doi:10.1039/C8TA10295C

data_7237245
_publ_section_title
;
 A general synthetic methodology to access magnesium aluminate electrolyte
 systems for Mg batteries
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2677
_journal_paper_doi               10.1039/C8TA10295C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C32 H72 Al2 Mg O8'
_chemical_formula_sum            'C32 H72 Al2 Mg O8'
_chemical_formula_weight         663.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9649(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9953(3)
_cell_length_b                   16.5017(5)
_cell_length_c                   25.7252(8)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      3.18
_cell_volume                     4237.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28916
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.579
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1002P)^2^+5.4974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6577
_reflns_number_total             7432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta10295c2.cif
_cod_data_source_block           dw_b1_0057
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237245
_cambridge_user_name             'Evan Keyzer'
_cambridge_user_crsid            ek406
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ENK-II-15
_cambridge_data_id               DW_B1_0057
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              95664