Non-Isothermal Kinetics of Kr Adsorption by Nanoporous γ-Mg(BH<sub>4</sub>)<sub>2</sub> from <i>in situ</i> Synchrotron Powder Diffraction.
Dovgaliuk, Iurii; Dyadkin, Vadim; Donckt, Mathieu Vander; Filinchuk, Yaroslav; Chernyshov, Dmitry; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b19239

data_4517376
_publ_section_title
;
 Non-Isothermal Kinetics of Kr Adsorption by Nanoporous
 \g-Mg(BH<sub>4</sub>)<sub>2</sub> from <i>in situ</i> Synchrotron Powder
 Diffraction.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b19239
_journal_year                    2020
_chemical_formula_moiety         'B2 H8 Kr0.635, Mg'
_chemical_formula_sum            'B2 H8 Kr0.635 Mg'
_chemical_formula_weight         107.2
_chemical_name_common            'Magnesium borohydride'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            24
_cell_length_a                   15.72748(11)
_cell_length_b                   15.72748(11)
_cell_length_c                   15.72748(11)
_cell_measurement_temperature    114
_cell_volume                     3890.25(5)
_computing_data_collection       PILATUS@SNBL
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      114
_diffrn_detector                 'Pilatus 2M'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measurement_device_type  'pixel area detector'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78487
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_description       block
_pd_char_colour                  white
_pd_instr_location               ' BM01 at the ESRF'
_pd_meas_2theta_range_inc        0.015509
_pd_meas_2theta_range_max        52.05761
_pd_meas_2theta_range_min        0.10078
_pd_meas_number_of_points        3352
_pd_meas_scan_method             fixed
_pd_prep_cool_rate               6
_pd_proc_2theta_range_inc        0.015509
_pd_proc_2theta_range_max        52.0609
_pd_proc_2theta_range_min        0.1041
_pd_proc_ls_background_function  manual
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1766
_pd_proc_ls_prof_wR_expected     0.0283
_pd_proc_ls_prof_wR_factor       0.2610
_pd_proc_wavelength              0.784870
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   9.2248
_refine_ls_number_parameters     41
_refine_ls_number_reflns         331
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.7636
_refine_ls_shift/su_max          0.01
_cod_data_source_file            am9b19239_si_001.cif
_cod_data_source_block           MgBH4_0p64Kr
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_database_code               4517376
_pd_proc_ls_prof_cr_factor       11.2304
_pd_proc_ls_prof_cwr_factor      6.0598
_pd_proc_ls_prof_cwr_expected    0.6569
_pd_proc_ls_prof_chi2            85.0972
_pd_proc_ls_prof_echi2           85.0972