# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_XRD_NADFOB
_database_code_depnum_ccdc_archive 'CCDC 1058423'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_chemical_name_mineral           'Sodium difluoro (oxalato) borate'
_cell_length_a                   7.7316(1)
_cell_length_b                   7.7316(1)
_cell_length_c                   8.5343(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     510.16(1)
_symmetry_space_group_name_H-M   'I 41 m d'
_symmetry_Int_Tables_number      109
_symmetry_cell_setting           tetragonal
_cell_measurement_temperature    298
_diffrn_ambient_temperature      298
_exptl_crystal_description       'polycrystalline powder'




loop_
_symmetry_equiv_pos_as_xyz
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'-y+1/2, -x, z-1/4'
'y, x+1/2, z+1/4'
'y+1/2, -x, z-1/4'
'x, -y, z'
'x, y, z'
'-x, -y, z'
'-x, y, z'
'-y+1/2, x, z-1/4'
'-y, -x+1/2, z+1/4'
'y+1/2, x, z-1/4'
'y, -x+1/2, z+1/4'
'x+1/2, -y+1/2, z+1/2'
'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
Na1 Na 0 0 0 0.3003(7) 1 0.57(8)
B1 B 0 0 0 0.6902 1 0.68
F1 F 0 0 0.8509 0.5996 1 0.44
C1 C 0 0.8908 0 0.9376 1 0.30
O1 O-2 0 0.8409 0 0.8007 1 0.02
O2 O-2 0 0.7942 0 0.0638 1 0.20
