# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                N.Stock
_publ_contact_author_name        N.Stock
_publ_contact_author_email       stock@ac.uni-kiel.de

data_
_database_code_depnum_ccdc_archive 'CCDC 905199'
_chemical_name_mineral           CAU-10-Br
_cell_length_a                   21.5064(14)
_cell_length_b                   21.5064(14)
_cell_length_c                   10.1648(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4701.48(80)
_symmetry_space_group_name_H-M   I41/amdz
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y+1/2, z'
'-x, y, z'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x+1/4, -z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'-y+1/4, x-1/4, z+1/4'
'-y-1/4, -x+1/4, z-1/4'
'-y-1/4, -x-1/4, -z+1/4'
'-y-1/4, x+1/4, z-1/4'
'-y-1/4, x-1/4, -z+1/4'
'y+1/4, -x+1/4, z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'y+1/4, x+1/4, z-1/4'
'y+1/4, x-1/4, -z+1/4'
'y-1/4, -x+1/4, -z-1/4'
'y-1/4, -x-1/4, z+1/4'
'y-1/4, x+1/4, -z-1/4'
'y-1/4, x-1/4, z+1/4'
'x, -y, -z'
'x, -y+1/2, z'
'x, y, z'
'x, y+1/2, -z'
'x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -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
Al1 Al 0 0.31709(73) 0 0 1 0.20(65)
O1 O 0 0.25586(90) 0.00586(90) 0.125 1 0.6(13)
O2 O 0 0.38258(88) 0.00832(71) 0.1278(13) 1 0.20(61)
O3 O 0 0.33965(39) 0.07041(79) 0.2802(19) 1 0.20(77)
C1 C 0 0.38756(74) 0.04378(63) 0.2293(13) 1 1.2(14)
C2 C 0 0.44351(46) 0.0570(11) 0.2986(16) 1 0.2(13)
C3 C 0 0.5 0.0476(13) 0.2345(16) 1 0.2(16)
C4 C 0 0.44325(43) 0.0828(11) 0.4267(16) 1 0.2(14)
C5 C 0 0.5 0.0876(14) 0.4945(18) 1 0.2(18)
Br1 Br 0 0.5 0.11892(28) 0.66128(65) 1 3.11(39)