The mechanism of Mg<sup>2+</sup> conduction in ammine magnesium borohydride promoted by a neutral molecule.
Yan, Yigang; Dononelli, Wilke; Jørgensen, Mathias; Grinderslev, Jakob B.; Lee, Young-Su; Cho, Young Whan; Černý, Radovan; Hammer, Bjørk; Jensen, Torben R.; Physical chemistry chemical physics : PCCP 22 (2020) 9204–9209; doi:10.1039/d0cp00158a

data_7240162
_publ_section_title
;
 The mechanism of Mg<sup>2+</sup> conduction in ammine magnesium
 borohydride promoted by a neutral molecule.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9204
_journal_page_last               9209
_journal_paper_doi               10.1039/d0cp00158a
_journal_volume                  22
_journal_year                    2020
_chemical_formula_analytical     Mg(NH3)(BH4)2
_chemical_formula_iupac          Mg(NH3)(BH4)2
_chemical_formula_moiety         MgB2NH11
_chemical_formula_structural     Mg(NH3)(BH4)2
_chemical_formula_sum            'B2 H11 Mg N'
_chemical_formula_weight         71.02
_chemical_name_common            Ammine_Magnesium_Borohydride
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2019-05-31 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.29376(13)
_cell_length_b                   7.62235(9)
_cell_length_c                   6.81817(8)
_cell_measurement_temperature    298
_cell_volume                     586.942(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_source                   Synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003998
_pd_meas_2theta_range_max        92.11600
_pd_meas_2theta_range_min        2.11200
_pd_meas_number_of_points        22502
_pd_proc_2theta_range_inc        0.003998
_pd_proc_2theta_range_max        92.1157
_pd_proc_2theta_range_min        2.1117
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.2177
_pd_proc_ls_prof_wR_expected     0.5270
_pd_proc_ls_prof_wR_factor       1.8406
_pd_proc_wavelength              0.825873
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   12.5
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.4605
_cod_data_source_file            d0cp00158a3.cif
_cod_data_source_block           Mg(BH4)2-NH3
_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 7240162.cif.
;
_cod_original_cell_volume        586.943(12)
_cod_original_formula_sum        MgB2NH11
_cod_database_code               7240162
_pd_proc_ls_prof_cr_factor       13.0662
_pd_proc_ls_prof_cwr_factor      10.1878
_pd_proc_ls_prof_cwr_expected    2.9167
_pd_proc_ls_prof_chi2            12.2002
_pd_proc_ls_prof_echi2           12.5177