#------------------------------------------------------------------------------
#$Date: 2020-02-04 00:22:39 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517377
loop_
_publ_author_name
'Dovgaliuk, Iurii'
'Dyadkin, Vadim'
'Donckt, Mathieu Vander'
'Filinchuk, Yaroslav'
'Chernyshov, Dmitry'
_publ_section_title
;
 Non-Isothermal Kinetics of Kr Adsorption by Nanoporous
 γ-Mg(BH₄)₂ from in situ Synchrotron Powder
 Diffraction.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b19239
_journal_year                    2020
_chemical_formula_moiety         'B2 H8 Kr0.557, Mg'
_chemical_formula_sum            'B2 H8 Kr0.557 Mg'
_chemical_formula_weight         100.68
_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                   15.562(2)
_cell_length_b                   15.562(2)
_cell_length_c                   15.562(2)
_cell_measurement_temperature    115
_cell_volume                     3768.7(8)
_computing_data_collection       PILATUS@SNBL
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      115
_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     0.67522
_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        0.010439
_pd_meas_2theta_range_max        35.03902
_pd_meas_2theta_range_min        0.06783
_pd_meas_number_of_points        3352
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.010439
_pd_proc_2theta_range_max        35.0300
_pd_proc_2theta_range_min        0.0588
_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        0.4380
_pd_proc_ls_prof_wR_expected     0.0599
_pd_proc_ls_prof_wR_factor       0.6381
_pd_proc_wavelength              0.675220
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   10.6542
_refine_ls_number_parameters     31
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.4314
_refine_ls_shift/su_max          0.01
_cod_data_source_file            am9b19239_si_004.cif
_cod_data_source_block           MgBH4_0p56Kr
_cod_depositor_comments
;
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_original_cell_volume        3768.8(10)
_cod_original_formula_sum        'B2 H8 Kr0.557, Mg'
_cod_database_code               4517377
_pd_proc_ls_prof_cr_factor       17.4638
_pd_proc_ls_prof_cwr_factor      10.0197
_pd_proc_ls_prof_cwr_expected    0.9404
_pd_proc_ls_prof_chi2            113.5114
_pd_proc_ls_prof_echi2           113.5114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
y,z,x
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
z,x,y
-z,x+1/2,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
y+1/4,x+1/4,z+1/4
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y+3/4,-x+1/4,-z+3/4
-y+1/4,-x+3/4,z+3/4
z+1/4,y+1/4,x+1/4
-z+1/4,-y+3/4,x+3/4
-z+3/4,y+3/4,-x+1/4
z+3/4,-y+1/4,-x+3/4
x+1/4,z+1/4,y+1/4
x+3/4,-z+1/4,-y+3/4
-x+1/4,-z+3/4,y+3/4
-x+3/4,z+3/4,-y+1/4
-x,-y,-z
-x+1/2,y+1/2,z
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x+1/2,y,-z+1/2
-y,-z,-x
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
-z,-x,-y
z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
-y+3/4,-x+3/4,-z+3/4
y+1/4,-x+1/4,z+3/4
-y+1/4,x+3/4,z+1/4
y+3/4,x+1/4,-z+1/4
-z+3/4,-y+3/4,-x+3/4
z+3/4,y+1/4,-x+1/4
z+1/4,-y+1/4,x+3/4
-z+1/4,y+3/4,x+1/4
-x+3/4,-z+3/4,-y+3/4
-x+1/4,z+3/4,y+1/4
x+3/4,z+1/4,-y+1/4
x+1/4,-z+1/4,y+3/4
x+1/2,y+1/2,z+1/2
x,-y,-z+1/2
-x+1/2,y,-z
-x,-y+1/2,z
y+1/2,z+1/2,x+1/2
-y,-z+1/2,x
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-y+1/2,z,-x
z+1/2,x+1/2,y+1/2
-z+1/2,x,-y
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z,-x,-y+1/2
y+3/4,x+3/4,z+3/4
-y+1/4,x+1/4,-z+3/4
y+1/4,-x+3/4,-z+1/4
-y+3/4,-x+1/4,z+1/4
z+3/4,y+3/4,x+3/4
-z+3/4,-y+1/4,x+1/4
-z+1/4,y+1/4,-x+3/4
z+1/4,-y+3/4,-x+1/4
x+3/4,z+3/4,y+3/4
x+1/4,-z+3/4,-y+1/4
-x+3/4,-z+1/4,y+1/4
-x+1/4,z+1/4,-y+3/4
-x+1/2,-y+1/2,-z+1/2
-x,y,z+1/2
x+1/2,-y,z
x,y+1/2,-z
-y+1/2,-z+1/2,-x+1/2
y,z+1/2,-x
-y,z,x+1/2
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z+1/2,-x,y
z,x+1/2,-y
-z,x,y+1/2
-y+1/4,-x+1/4,-z+1/4
y+3/4,-x+3/4,z+1/4
-y+3/4,x+1/4,z+3/4
y+1/4,x+3/4,-z+3/4
-z+1/4,-y+1/4,-x+1/4
z+1/4,y+3/4,-x+3/4
z+3/4,-y+3/4,x+1/4
-z+3/4,y+1/4,x+3/4
-x+1/4,-z+1/4,-y+1/4
-x+3/4,z+1/4,y+3/4
x+1/4,z+3/4,-y+3/4
x+3/4,-z+3/4,y+1/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Mg 0.25000 0.12500 0.50000 0.01915 1.00000 Uiso Mg
B1 0.30980 0.05980 0.37500 0.02512 1.00000 Uiso B
H1 0.28570 0.02070 0.43730 0.05045 1.00000 Uiso H
H2 0.29740 0.13550 0.38560 0.05045 1.00000 Uiso H
Kr2 0.12500 0.12500 0.12500 0.08882 0.836(18) Uiso Kr
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
mg 5.42040 2.82750 2.17350 79.26110 1.22690 0.38080 2.30730 7.19370 0.85840
0.04200 0.03600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
kr 17.35550 1.93840 6.72860 16.56230 5.54930 0.22610 3.53750 39.39720 2.82500
-0.65200 2.71300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H1 Mg H1 132.56(2) 1_555 20_455
H1 Mg H1 69.348(11) 1_555 51_556
H1 Mg H1 132.56(2) 1_555 66_555
H1 Mg H2 60.463(10) 1_555 1_555
H1 Mg H2 90.062(14) 1_555 20_455
H1 Mg H2 129.194(18) 1_555 51_556
H1 Mg H2 81.950(11) 1_555 66_555
H1 Mg H1 132.56(2) 20_455 51_556
H2 Mg H2 90.409(16) 1_555 20_455
H2 Mg H2 170.31(3) 1_555 51_556
H2 Mg H2 90.409(16) 1_555 66_555
H2 Mg H2 90.409(16) 20_455 51_556
H1 B1 H1 109.47(2) 1_555 88_545
H1 B1 H2 109.499(19) 1_555 1_555
H1 B1 H2 109.491(16) 1_555 88_545
H2 B1 H2 109.379(17) 1_555 88_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg B1 2.3832(2) 1_555
Mg H1 1.97363(18) 1_555
Mg H2 1.9340(2) 1_555
B1 H1 1.20451(11) 1_555
B1 H2 1.20509(15) 1_555
B1 Kr2 4.9433(4) 1_555
B1 Kr2 5.0090(6) 13_555
B1 Kr2 4.0671(4) 39_545
H1 Kr2 3.9502(3) 4_555
H1 Kr2 3.5121(3) 39_545
H2 Kr2 4.8653(5) 1_555
H2 Kr2 3.9213(5) 13_555
H2 Kr2 4.8641(5) 39_545
