An efficient organic magnesium borate based electrolyte with non-nucleophilic characteristic for magnesium sulfur battery
Du, Aobing; Zhang, Zhonghua; Qu, Hongtao; Cui, Zili; Qiao, Lixin; Wang, Longlong; Chai, Jingchao; Lu, Tao; Dong, Shanmu; Dong, Tiantian; Xu, Huimin; Zhou, Xinhong; Cui, Guanglei; Energy & Environmental Science  (2017) –; doi:10.1039/C7EE02304A

data_1548065
_publ_section_title
;
 An efficient organic magnesium borate based electrolyte with
 non-nucleophilic characteristic for magnesium sulfur battery
;
_journal_name_full               'Energy &amp; Environmental Science'
_journal_paper_doi               10.1039/C7EE02304A
_journal_year                    2017
_chemical_formula_moiety
'C24 H48 Cl3 Mg2 O6, C6 H18 Al Cl3 N Si2, C4 H7 O'
_chemical_formula_sum            'C34 H73 Al Cl6 Mg2 N O7 Si2'
_chemical_formula_weight         952.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_audit_creation_date             2017-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2017-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.357(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5604(9)
_cell_length_b                   13.8050(11)
_cell_length_c                   31.203(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.30
_cell_volume                     4971.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         2.257
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0816 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.8239. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9138
_refine_ls_number_restraints     483
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0760P)^2^+16.3270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4708
_reflns_number_total             9138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ee02304a5.cif
_cod_data_source_block           mo_1019_1_0m
_cod_original_cell_volume        4971.1(7)
_cod_database_code               1548065
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C23(H23A,H23B), C7(H7A,H7B), C4(H4A,H4B),
 C8(H8A,H8B), C13(H13A,H13B), C24(H24A,H24B), C18(H18A,H18B), C1(H1A,H1B),
 C9(H9A,H9B), C12(H12A,H12B), C6(H6A,H6B), C5(H5A,H5B), C3(H3A,H3B), C17(H17A,
 H17B), C21(H21A,H21B), C19(H19A,H19B), C20(H20A,H20B), C2(H2A,H2B), C017(H01A,
 H01B), C14(H14A,H14B), C16(H16A,H16B), C10(H10A,H10B), C01D(H01C,H01D),
 C01F(H01E,H01F), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C013(H013)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'