Structural insight into the magnesium borohydride - ethylenediamine solid-state Mg-ion electrolyte system.
Golub, Igor E.; Heere, Michael; Gounaris, Volodia; Li, Xiao; Steenhaut, Timothy; Wang, Jian; Robeyns, Koen; Li, Hai-Wen; Dovgaliuk, Iurii; Ikeda, Kazutaka; Hautier, Geoffroy; Filinchuk, Yaroslav; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2404–2411; doi:10.1039/d2dt03567g

data_7712191
_publ_section_title
;
 Structural insight into the magnesium borohydride - ethylenediamine
 solid-state Mg-ion electrolyte system.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2404
_journal_page_last               2411
_journal_paper_doi               10.1039/d2dt03567g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C10 H56 B4 Mg3 N10, 2(C H16 B3 Mg N)'
_chemical_formula_sum            'C12 H88 B10 Mg5 N12'
_chemical_formula_weight         630.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.432(13)
_cell_angle_beta                 103.986(12)
_cell_angle_gamma                90.464(13)
_cell_formula_units_Z            1
_cell_length_a                   7.1569(10)
_cell_length_b                   12.192(2)
_cell_length_c                   12.5351(17)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.0510
_cell_measurement_theta_min      2.4610
_cell_volume                     1045.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'SNBL Pilatus control'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method
;
'360 images, \D\F 1.0\% '
'360 images, \D\F 1.0\% (2nd orientation)'
;
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.798
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11689
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.426
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0960
_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^)+(0.0741P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1465
_reflns_number_total             2675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03567g2.cif
_cod_data_source_block           E4_sc5p
_cod_depositor_comments
'Adding full bibliography for 7712191--7712192.cif.'
_cod_database_code               7712191
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70991
_shelx_hkl_checksum              22816