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_1548068
_publ_section_title
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 An efficient organic magnesium borate based electrolyte with
 non-nucleophilic characteristic for magnesium sulfur battery
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_journal_name_full               'Energy &amp; Environmental Science'
_journal_paper_doi               10.1039/C7EE02304A
_journal_year                    2017
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C12 H4 B F24 O4'
_chemical_formula_sum            'C36 H52 B Cl3 F24 Mg2 O10'
_chemical_formula_weight         1266.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
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2017-10-30 deposited with the CCDC.
2017-11-16 downloaded from the CCDC.
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_cell_angle_alpha                108.785(10)
_cell_angle_beta                 90.513(10)
_cell_angle_gamma                114.274(9)
_cell_formula_units_Z            2
_cell_length_a                   13.389(5)
_cell_length_b                   14.252(5)
_cell_length_c                   16.825(6)
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.56
_cell_measurement_theta_min      2.29
_cell_volume                     2733.4(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1029
_diffrn_reflns_av_unetI/netI     0.1841
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20665
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.678
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0613 before and 0.0459 after correction. The Ratio of minimum to maximum transmission is 0.8766. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9516
_refine_ls_number_restraints     1534
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.2889
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2898
_refine_ls_wR_factor_ref         0.3644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2980
_reflns_number_total             9516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ee02304a3.cif
_cod_data_source_block           mo_2017924-1_0m
_cod_original_cell_volume        2733.5(17)
_cod_database_code               1548068
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O2-C26 \\sim O2-C24 \\sim O2-C28 \\sim O2-C22
 with sigma of 0.02
 C27-C26 \\sim C25-C24 \\sim C28-C29 \\sim C22-C23
 with sigma of 0.02
 C23-C27 \\sim C29-C25
 with sigma of 0.02
 C2-C3 \\sim C5-C6 \\sim C19-C20 \\sim C15-C16
 with sigma of 0.02
 C13-C12 \\sim C7-C12
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. 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
6. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) C24(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5) H27B(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) C7(0.5) H7A(0.5) H7B(0.5)
7.a Ternary CH refined with riding coordinates:
 C30(H30), C36(H36), C33(H33), C39(H39)
7.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C4(H4A,H4B), C3(H3A,H3B), C21(H21A,H21B), C6(H6A,H6B),
 C18(H18A,H18B), C11(H11A,H11B), C16(H16A,H16B), C10(H10A,H10B), C12(H12A,H12B),
  C12(H12C,H12D), C8(H8A,H8B), C14(H14A,H14B), C20(H20A,H20B), C13(H13A,H13B),
 C24(H24A,H24B), C19(H19A,H19B), C9(H9A,H9B), C25(H25A,H25B), C5(H5A,H5B),
 C1(H1A,H1B), C29(H29A,H29B), C15(H15A,H15B), C2(H2A,H2B), C28(H28A,H28B),
 C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B), C23(H23A,H23B), C7(H7A,H7B)
7.c Fitted pentagon refined as free rotating group:
 C22(O2,C26,C27,C23)
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_olex2_submission_special_instructions 'No special instructions were received'