# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Yuan, Feng'
'Gu, Qinfen'
'Guo, Yanhui'
'Sun, Weiwei'
'Chen, Xiaowei'
'Yu, Xuebin'

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

_publ_section_title              
;
Structure and Hydrogen Storage Properties of the First
Rare-earth Metal Borohydride Ammoniate: Y(BH4)3*4NH3
;

# Attachment '- YBNH.cif'

data_abc
_database_code_depnum_ccdc_archive 'CCDC 847976'
#TrackingRef '- YBNH.cif'

_audit_creation_date             2011-10-06
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PNA21
_symmetry_Int_Tables_number      33
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,z+1/2
_cell_length_a                   12.8846
_cell_length_b                   7.4709
_cell_length_c                   11.9902
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Y1 Y 0.89375 0.45506 0.71348 0.04701 Uiso 1.00
B1 B 0.87680 0.66400 0.55910 0.04701 Uiso 1.00
H1a H 0.88111 0.75196 0.46814 0.04701 Uiso 1.00
H1b H 0.79491 0.70850 0.60660 0.04701 Uiso 1.00
H1c H 0.87876 0.50199 0.52426 0.04701 Uiso 1.00
H1d H 0.95672 0.71380 0.61501 0.04701 Uiso 1.00
B2 B 0.89630 0.15360 0.64000 0.04701 Uiso 1.00
H2a H 0.92667 0.26105 0.56773 0.04701 Uiso 1.00
H2b H 0.80173 0.19295 0.67394 0.04701 Uiso 1.00
H2c H 0.89005 -0.00078 0.60081 0.04701 Uiso 1.00
H2d H 0.95655 0.15229 0.72442 0.04701 Uiso 1.00
B3 B 0.92824 0.19917 0.39785 0.04701 Uiso 1.00
H3a H 0.92174 0.19855 0.28603 0.04701 Uiso 1.00
H3b H 0.95543 0.03958 0.42375 0.04701 Uiso 1.00
H3c H 0.99720 0.30188 0.40683 0.04701 Uiso 1.00
H3d H 0.83864 0.24800 0.42853 0.04701 Uiso 1.00
N11 N 0.62170 0.73500 0.39990 0.04701 Uiso 1.00
H11a H 0.70246 0.73503 0.39994 0.04701 Uiso 1.00
H11b H 0.59490 0.80062 0.47073 0.04701 Uiso 1.00
H11c H 0.59488 0.60385 0.39993 0.04701 Uiso 1.00
N12 N -0.07400 0.55140 0.15810 0.04701 Uiso 1.00
H12a H -0.07398 0.55143 0.07147 0.04701 Uiso 1.00
H12b H -0.07398 0.42024 0.18706 0.04701 Uiso 1.00
H12c H -0.13985 0.61704 0.18707 0.04701 Uiso 1.00
N13 N 0.83510 0.99120 0.15760 0.04701 Uiso 1.00
H13a H 0.82361 0.87830 0.10855 0.04701 Uiso 1.00
H13b H 0.87305 1.08887 0.11116 0.04701 Uiso 1.00
H13c H 0.88001 0.95773 0.22654 0.04701 Uiso 1.00
N14 N 0.17170 0.29600 0.31260 0.04701 Uiso 1.00
H14a H 0.23351 0.25135 0.26442 0.04701 Uiso 1.00
H14b H 0.20001 0.36122 0.38299 0.04701 Uiso 1.00
H14c H 0.12665 0.18747 0.33704 0.04701 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Y1 B1 2.431 . S
Y1 H1b 2.617 . S
Y1 H1c 2.304 . S
Y1 H1d 2.406 . S
Y1 B2 2.419 . S
Y1 H2a 2.310 . S
Y1 H2b 2.338 . S
Y1 H2d 2.406 . S
Y1 N11 2.782 4_645 S
Y1 N14 2.363 2_665 S
Y1 N12 2.416 2_665 S
B1 H1a 1.275 . S
B1 H1b 1.244 . S
B1 H1c 1.281 . S
B1 H1d 1.284 . S
B2 H2a 1.244 . S
B2 H2b 1.318 . S
B2 H2c 1.248 . S
B2 H2d 1.276 . S
B3 H3a 1.343 . S
B3 H3b 1.281 . S
B3 H3c 1.179 . S
B3 H3d 1.265 . S
N11 H11a 1.041 . S
N11 H11b 1.040 . S
N11 H11c 1.039 . S
N11 Y1 2.782 4_654 S
N12 H12a 1.039 . S
N12 H12b 1.040 . S
N12 H12c 1.040 . S
N12 Y1 2.416 2_664 S
N13 H13a 1.039 . S
N13 H13b 1.040 . S
N13 H13c 1.040 . S
N14 H14a 1.039 . S
N14 H14b 1.041 . S
N14 H14c 1.039 . S
N14 Y1 2.363 2_664 S