A Lewis acid-free and phenolate-based magnesium electrolyte for rechargeable magnesium batteries
Baofei Pan; Junjie Zhang; Jinhua Huang; John T. Vaughey; Lu Zhang; Sang-Don Han; Anthony K. Burrell; Zhengcheng Zhang; Chen Liao; Chem.Commun. 51 (2015) 6214–; doi:10.1039/C5cc01225B

data_7116886
_publ_section_title
;
 A Lewis acid-free and phenolate-based magnesium electrolyte for
 rechargeable magnesium batteries
;
_journal_name_full               Chem.Commun.
_journal_page_first              6214
_journal_paper_doi               10.1039/C5cc01225B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C74 H127 Cl3 Mg3 O11'
_chemical_formula_weight         1372.04
_chemical_name_common            DTBP
_chemical_name_systematic        'trisphenolate magnesiate'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                88.650(2)
_cell_angle_beta                 74.4520(10)
_cell_angle_gamma                85.197(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3956(4)
_cell_length_b                   15.2219(4)
_cell_length_c                   18.5435(5)
_cell_measurement_temperature    138(2)
_cell_volume                     3900.96(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1862
_diffrn_reflns_av_sigmaI/netI    0.3746
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53888
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.196
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran/hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         25274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.3070
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                6402
_reflns_number_total             25274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01225b2.cif
_cod_data_source_block           c:\users\bao\desktop\pd-1\y
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116886