A new class of non-corrosive, highly efficient electrolytes for rechargeable magnesium batteries
Zhao-Karger, Zhirong; Gil Bardaji, Maria Elisa; Fuhr, Olaf; Fichtner, Maximilian; Journal of Materials Chemistry A 5 (2017) 10815–; doi:10.1039/C7TA02237A

data_7236576
_publ_section_title
;
 A new class of non-corrosive, highly efficient electrolytes for
 rechargeable magnesium batteries
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10815
_journal_paper_doi               10.1039/C7TA02237A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C12 H30 Mg O6, 2(C12 H4 B F24 O4)'
_chemical_formula_sum            'C36 H38 B2 F48 Mg O14'
_chemical_formula_weight         1652.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.575(4)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   22.0442(11)
_cell_length_b                   66.069(3)
_cell_length_c                   22.1563(11)
_cell_measurement_reflns_used    31556
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      60.60
_cell_measurement_theta_min      2.20
_cell_volume                     30928(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.652
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '2.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'secondary plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.652
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36942
_diffrn_reflns_point_group_measured_fraction_full 0.652
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         55.097
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       block
_exptl_crystal_F_000             16400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2130
_refine_ls_number_reflns         18274
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.1032
_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^)+(0.0297P)^2^+760.9955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13195
_reflns_number_total             18274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta02237a2.cif
_cod_data_source_block           mgb-hfip-1a
_cod_database_code               7236576
_shelxl_version_number           2013-4
_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. Restrained distances
 O20-C39 = O20-C40 = O21-C41 = O21-C42 = O19-C38 = O19-C37 = O18-C36 = O18-C35
 1.43 with sigma of 0.02
 O17-C34 = O17-C33 = O16-C32 = O16-C31
 1.43 with sigma of 0.02
 C36-C37 = C41-C40 = C32-C33
 1.54 with sigma of 0.02
 C53-C52 = C49-C48 = C44-C45
 1.54 with sigma of 0.02
 O23-C46 = O23-C45 = O22-C44 = O22-C43 = O24-C47 = O24-C48 = O25-C49 = O25-C50
 1.43 with sigma of 0.02
 O27-C54 = O27-C53 = O26-C52 = O26-C51
 1.43 with sigma of 0.02
 C21-C20 = C24-C25 = C29-C28
 1.54 with sigma of 0.02
 O15-C30 = O14-C28 = O15-C29 = O10-C19 = O10-C20 = O11-C21 = O11-C22 = O12-C23
 1.43 with sigma of 0.02
 O12-C24 = O13-C25 = O13-C26
 1.43 with sigma of 0.02
 C16-C17 = C8-C9 = C13-C12
 1.54 with sigma of 0.02
 O8-C15 = O9-C18 = O5-C10 = O6-C11 = O7-C14 = O14-C27
 1.43 with sigma of 0.02
 C16-C15
 2.5 with sigma of 0.02
 O4-C7
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O20) = Uiso(O16) = Uiso(O17) = Uiso(O19) = Uiso(O21) = Uiso(O18)
Uiso(C38) = Uiso(C35) = Uiso(C42) = Uiso(C39) = Uiso(C34) = Uiso(C31)
Uiso(C36) = Uiso(C37) = Uiso(C33) = Uiso(C32) = Uiso(C40) = Uiso(C41)
Uiso(C47) = Uiso(C51) = Uiso(C46) = Uiso(C54) = Uiso(C43) = Uiso(C50)
Uiso(C48) = Uiso(C49) = Uiso(C44) = Uiso(C45) = Uiso(C52) = Uiso(C53)
Uiso(O24) = Uiso(O22) = Uiso(O25) = Uiso(O27) = Uiso(O26) = Uiso(O23)
Uiso(O10) = Uiso(O11) = Uiso(O12) = Uiso(O13) = Uiso(O14) = Uiso(O15)
Uiso(C28) = Uiso(C29) = Uiso(C25) = Uiso(C24) = Uiso(C21) = Uiso(C20)
Uiso(C30) = Uiso(C27) = Uiso(C19) = Uiso(C22) = Uiso(C23) = Uiso(C26)
Uiso(O6) = Uiso(O5) = Uiso(O8) = Uiso(O7) = Uiso(O9) = Uiso(O4)
Uiso(C13) = Uiso(C12) = Uiso(C8) = Uiso(C9) = Uiso(C17) = Uiso(C16)
Uiso(C14) = Uiso(C11) = Uiso(C7) = Uiso(C10) = Uiso(C18) = Uiso(C15)
4. Others
 Fixed Sof: O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) O10(0.5)
 O11(0.5) O12(0.5) O13(0.5) O14(0.5) O15(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5) H21B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) O16(0.5)
 O17(0.5) O18(0.5) O19(0.5) O20(0.5) O21(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) O22(0.5)
 O23(0.5) O24(0.5) O25(0.5) O26(0.5) O27(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) F73A(0.5)
 F74A(0.5) F75A(0.5) F76A(0.5) F77A(0.5) F78A(0.5) F79A(0.5) F80A(0.5)
 F81A(0.5) F82A(0.5) F83A(0.5) F84A(0.5) C91A(0.5) H91A(0.5) C92A(0.5)
 C93A(0.5) C94A(0.5) H94A(0.5) C95A(0.5) C96A(0.5) F25A(0.5) F26A(0.5)
 F27A(0.5) F28A(0.5) F29A(0.5) F30A(0.5) C67A(0.5) H67A(0.5) C68A(0.5)
 C69A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) F52A(0.5) F53A(0.5) F54A(0.5)
 F61A(0.5) F62A(0.5) F63A(0.5) F64A(0.5) F65A(0.5) F66A(0.5) C79A(0.5)
 H79A(0.5) C80A(0.5) C81A(0.5) H85(0.5) H85A(0.5) C86A(0.5) C87A(0.5) C109(0.5)
 H109(0.5) C110(0.5) C111(0.5) F109(0.5) F110(0.5) F111(0.5) F112(0.5)
 F113(0.5) F114(0.5) C91B(0.5) H91B(0.5) F76B(0.5) F77B(0.5) C93B(0.5)
 F78B(0.5) F73B(0.5) F75B(0.5) C92B(0.5) F74B(0.5) F83B(0.5) F82B(0.5)
 C96B(0.5) C94B(0.5) H94B(0.5) F79B(0.5) F81B(0.5) F80B(0.5) C95B(0.5)
 F84B(0.5) F54B(0.5) F50B(0.5) F49B(0.5) F53B(0.5) F52B(0.5) F51B(0.5)
 C79B(0.5) H79B(0.5) C80B(0.5) C81B(0.5) F66B(0.5) F64B(0.5) F65B(0.5)
 C87B(0.5) F62B(0.5) F63B(0.5) F61B(0.5) C86B(0.5) F25B(0.5) F30B(0.5)
 F26B(0.5) F28B(0.5) F29B(0.5) F27B(0.5) C67B(0.5) H67B(0.5) C69B(0.5)
 C68B(0.5) F13B(0.5) F09B(0.5) F14B(0.5) F10B(0.5) F11B(0.5) C11B(0.5)
 C10B(0.5) F12B(0.5) C09B(0.5) H09B(0.5)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C58(H58), C61(H61), C64(H64), C91A(H91A), C94A(H94A), C97(H97),
 C100(H100), C67A(H67A), C70(H70), C73(H73), C76(H76), C79A(H79A), C82(H82),
 C85(H85), C85(H85A), C88(H88), C103(H103), C106(H106), C109(H109), C112(H112),
 C91B(H91B), C94B(H94B), C79B(H79B), C67B(H67B), C09B(H09B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,
 H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B),
 C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,H29B),
  C32(H32A,H32B), C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B),
 C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B)
5.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              49912
_shelx_hkl_checksum              6159
_olex2_submission_special_instructions 'No special instructions were received'