#------------------------------------------------------------------------------
#$Date: 2019-06-14 11:04:34 +0300 (Fri, 14 Jun 2019) $
#$Revision: 215958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551420
loop_
_publ_author_name
'Sihai Yang'
'Junliang Sun'
'Anibal J. Ramirez-Cuesta'
'Samantha K. Callear'
'William I. F. David'
'Daniel P. Anderson'
'Ruth Newby'
'Alexander J. Blake'
'Julia E. Parker'
'Chiu C. Tang'
'Martin Schroder'
_publ_section_title
;
 Selectivity and direct visualization of carbon dioxide and sulfur dioxide
 in a decorated porous host
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              887
_journal_page_last               894
_journal_paper_doi               10.1038/nchem.1457
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         '[Al2 (OH)2 (C16 H6 O8)], 6(H2 O)'
_chemical_formula_sum            'C16 H20 Al2 O16'
_chemical_formula_weight         522.29
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.829580(64)
_cell_length_b                   14.829580(64)
_cell_length_c                   11.773164(51)
_cell_measurement_temperature    293(2)
_cell_volume                     2589.112(19)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.826949
_cod_data_source_file            nchem.1457-s2.cif
_cod_data_source_block           NOTT-300-solv
_cod_original_cell_volume        2589.112(25)
_cod_database_code               1551420
loop_
_symmetry_equiv_pos_as_xyz
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y, -z-1/4'
'-y, -x, -z'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z-1/4'
'y+1/2, x+1/2, -z+1/2'
'x, -y+1/2, -z+1/4'
'x, y, z'
'-x, -y, z'
'-x, y+1/2, -z+1/4'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x, z-1/4'
'y, -x+1/2, z+1/4'
'y, x, -z'
'x+1/2, -y, -z-1/4'
'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
AL Al 8 0.694260(49) 0.305740(49) 0.5 1 0.72(13)
O1 O 8 0.75744(13) 0.25 0.625 1 0.51(12)
O2 O 16 0.897815(86) 0.286752(87) 0.99869(15) 1 0.51(12)
O3 O 16 0.62165(10) 0.373714(97) 0.39436(12) 1 0.51(12)
C1 C 16 0.59280(15) 0.36039(14) 0.69453(19) 1 0.70(13)
C2 C 16 0.54498(10) 0.431806(68) 0.757216(95) 1 0.70(13)
C3 C 8 0.5 0.5 0.69649(14) 1 0.70(13)
C4 C 16 0.54071(10) 0.428618(71) 0.877164(80) 1 0.70(13)
C5 C 8 0.5 0.5 0.93474(11) 1 0.70(13)
OW1 O 16 0.91080(23) 0.80489(16) 0.94077(28) 1.2500(44) 21.55(24)
OW2 O 16 0.45734(19) 0.73953(30) 0.06123(32) 0.6250(30) 11.87(27)
OW3 O 16 0.13041(22) 0.29586(24) 0.53782(37) 1.2500(51) 35.67(34)
