Enhanced oxidative stability of non-Grignard magnesium electrolytes through ligand modification
Emily G. Nelson; Jeff W. Kampf; Bart M. Bartlett; Chem.Commun. 50 (2014) 5193–; doi:10.1039/C3CC47277A

data_7112644
_publ_section_title
;
 Enhanced oxidative stability of non-Grignard magnesium electrolytes
 through ligand modification
;
_journal_name_full               Chem.Commun.
_journal_page_first              5193
_journal_paper_doi               10.1039/C3CC47277A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C62 H82 Cl2 Mg5 O18'
_chemical_formula_weight         1307.73
_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                 104.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4018(5)
_cell_length_b                   24.2154(8)
_cell_length_c                   19.5295(7)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      34.92
_cell_measurement_theta_min      2.63
_cell_volume                     6592.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            351974
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         29000
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+2.5875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                23284
_reflns_number_total             29000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47277a.txt
_cod_data_source_block           en5055
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112644