# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'Yu, Xuebin'
_publ_contact_author_email       yuxuebin@hotmail.com

_publ_section_title              
;
Zinc-based Ammine Borohydride for Advanced Chemical Hydrogen Storage
;
loop_
_publ_author_name
'Guanglin Xia'
'Qinfen Gu'
'Xuebin Yu'

# Attachment '- NaZn(BH4)3_2NH3-experimental.cif'

data_NaZn(BH4)3_2NH3-experimental
_database_code_depnum_ccdc_archive 'CCDC 842120'
_chemical_name_mineral           ?ZnNa(BH4)3(NH3)2?
_cell_length_a                   7.29646(17)
_cell_length_b                   10.14439(22)
_cell_length_c                   12.97141(30)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     960.120(38)
_symmetry_space_group_name_H-M   P21nb
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, y+1/2, -z+1/2'
'x+1/2, -y, -z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 4 0.69084(43) 0.24742(24) 0.41352(13) 1 1.792(51)
Na1 Na 4 0.77549(77) 0.04133(50) 0.84756(32) 1 1.792(51)
B1 B 4 0.1771273 0.6523169 0.8935581 1 1.792(51)
H1a H 4 0.2114499 0.7445287 0.9384541 1 1.792(51)
H1b H 4 0.2351695 0.5653656 0.9371344 1 1.792(51)
H1c H 4 0.02312018 0.6479061 0.88505 1 1.792(51)
H1d H 4 0.2418133 0.6571619 0.814497 1 1.792(51)
B2 B 4 0.2239291 0.3032633 0.07085576 1 1.792(51)
H2a H 4 0.2224661 0.3496134 0.1500665 1 1.792(51)
H2b H 4 0.2761917 0.3795602 0.01460287 1 1.792(51)
H2c H 4 0.3136741 0.2126175 0.07474341 1 1.792(51)
H2d H 4 0.08033195 0.2730921 0.04832155 1 1.792(51)
B3 B 4 0.4444309 0.7099737 0.1709103 1 1.792(51)
H3a H 4 0.5377909 0.6211006 0.1703489 1 1.792(51)
H3b H 4 0.4083317 0.7338378 0.08827664 1 1.792(51)
H3c H 4 0.3207073 0.6846082 0.2194076 1 1.792(51)
H3d H 4 0.51782 0.7968399 0.2065434 1 1.792(51)
N5 N 4 0.2184091 0.05903506 0.8969688 1 1.792(51)
H5a H 4 0.1011637 0.02213942 0.9223241 1 1.792(51)
H5b H 4 0.2449155 0.02341496 0.8274945 1 1.792(51)
H5c H 4 0.3184585 0.03431092 0.944759 1 1.792(51)
N6 N 4 0.9219173 0.1794509 0.3613046 1 1.792(51)
H6a H 4 1.006064 0.1985114 0.4192906 1 1.792(51)
H6b H 4 0.9147128 0.08297577 0.3505335 1 1.792(51)
H6c H 4 0.9684482 0.2221538 0.2978646 1 1.792(51)