Electrolyte roadblocks to a magnesium rechargeable battery
Muldoon, John; Bucur, Claudiu B.; Oliver, Allen G.; Sugimoto, Tsuyoshi; Matsui, Masaki; Kim, Hee Soo; Allred, Gary D.; Zajicek, Jaroslav; Kotani, Yukinari; Energy & Environmental Science 5 (2012) 5941–; doi:10.1039/c2ee03029b

data_1515288
_publ_section_title
;
 Electrolyte roadblocks to a magnesium rechargeable battery
;
_journal_issue                   3
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              5941
_journal_paper_doi               10.1039/c2ee03029b
_journal_volume                  5
_journal_year                    2012
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C24 H20 B'
_chemical_formula_sum            'C48 H68 B Cl3 Mg2 O6'
_chemical_formula_weight         906.80
_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                 109.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4151(16)
_cell_length_b                   16.5787(16)
_cell_length_c                   18.5617(19)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.32
_cell_volume                     4765.6(8)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker APEX-II v2011-4.1'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0238
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76313
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0433P)^2^+2.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                9917
_reflns_number_total             11872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ee03029b.txt
_cod_data_source_block           cmpd3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515288