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_7712192
_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         'C4 H20 B Mg N4, B H4'
_chemical_formula_sum            'C4 H24 B2 Mg N4'
_chemical_formula_weight         174.20
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.3580(4)
_cell_length_b                   8.8374(4)
_cell_length_c                   7.1311(3)
_cell_measurement_temperature    446
_cell_volume                     589.74(4)
_computing_data_collection       'SNBL Pilatus control'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      446
_diffrn_detector                 'pilatus 2M'
_diffrn_detector_type            'pilatus 2M'
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           X-ray
_diffrn_source                   synchrotron
_diffrn_source_target            synchrotron
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.981
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010448
_pd_meas_2theta_range_max        35.07135
_pd_meas_2theta_range_min        0.06790
_pd_meas_number_of_points        3352
_pd_proc_2theta_range_inc        0.010448
_pd_proc_2theta_range_max        35.0628
_pd_proc_2theta_range_min        0.0594
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.4538
_pd_proc_ls_prof_wR_expected     0.1739
_pd_proc_ls_prof_wR_factor       0.7550
_pd_proc_wavelength              0.779360
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     10
_refine_ls_number_reflns         220
_refine_ls_number_restraints     35
_refine_ls_R_I_factor            14.5004
_cod_data_source_file            d2dt03567g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712191--7712192.cif.
;
_cod_original_cell_volume        589.75(4)
_cod_database_code               7712192
_pd_proc_ls_prof_cr_factor       26.9088
_pd_proc_ls_prof_cwr_factor      15.6314
_pd_proc_ls_prof_cwr_expected    3.6014
_pd_proc_ls_prof_chi2            18.8386
_pd_proc_ls_prof_echi2           20.0191