# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CaAB-2N2H4
_audit_block_doi                 10.5517/cc1jdtxn
_database_code_depnum_ccdc_archive 'CCDC 1412512'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_audit_creation_method           'generated by CrystalMaker 2.2.4'
_cell_length_a                   6.6239(0)
_cell_length_b                   13.7932(0)
_cell_length_c                   4.7909(0)
_cell_angle_alpha                90.0000(0)
_cell_angle_beta                 90.0000(0)
_cell_angle_gamma                90.0000(0)


loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,+z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B1 B 1.0000 0.8342 0.8459 0.8570 0.0000
Ca1 Ca 1.0000 0.5000 0.0000 0.7541 0.0285
H5 H 1.0000 0.6684 0.4894 0.7087 0.0000
H6 H 1.0000 0.6914 0.6399 0.9640 0.0000
H7 H 1.0000 0.9085 0.6574 0.8001 0.0000
H8 H 1.0000 0.6372 0.5890 0.5164 0.0000
H9 H 1.0000 0.1662 0.6590 0.5285 0.0000
H10 H 1.0000 0.0818 0.7384 0.2987 0.0000
H11 H 1.0000 0.3755 0.5663 0.1347 0.0000
H12 H 1.0000 0.4877 0.6963 0.2313 0.0000
H13 H 1.0000 0.3065 0.6816 0.8992 0.0000
N1 N 1.0000 0.6882 0.1039 0.1288 0.0000
N2 N 1.0000 0.6396 0.8307 0.6818 0.0000
N3 N 1.0000 0.7579 0.0496 0.3700 0.0000

_chemical_name_systematic        Ca(NH2BH3)2.2N2H4
_exptl_crystal_colour            white
_symmetry_space_group_name_H-M   P212121
_diffrn_ambient_temperature      298
