#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000775.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_7000775
loop_
_publ_author_name
'Volkringer, Christophe'
'Loiseau, Thierry'
'Guillou, Nathalie'
'Férey, Gérard'
'Elkaïm, Erik'
'Vimont, Alexandre'
_publ_section_title
;
 XRD and IR structural investigations of a particular breathing effect
 in the MOF-type gallium terephthalate MIL-53(Ga)
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2241
_journal_page_last               2249
_journal_paper_doi               10.1039/b817563b
_journal_year                    2009
_chemical_name_common            'Gallium terephthalate'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.87516(93)
_cell_angle_gamma                90
_cell_length_a                   19.83305(23)
_cell_length_b                   6.85560(37)
_cell_length_c                   6.71427(16)
_cell_volume                     886.28(5)
_cod_data_source_file            b817563b.txt
_cod_data_source_block           1
_cod_original_cell_volume        886.284(53)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000775
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'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
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
Ga Ga+3 4 0 0 0 1 1.154(40)
O1 O-2 4 0 -0.1457(14) 0.75 1 2.092(97)
O2 O-2 4 0.4137917 0.3530733 0.3641091 1 2.092(97)
O3 O-2 4 0.4363786 0.3056234 0.06603014 1 2.092(97)
C1 C 4 0.3191449 0.2813364 0.08493563 1 1.09(11)
C2 C 4 0.2717039 0.3045328 0.2015445 1 1.09(11)
C3 C 4 0.202559 0.2731964 0.1166088 1 1.09(11)
C4 C 4 0.393358 0.3149696 0.1760969 1 1.09(11)
H12 H 4 0.2872294 0.3435417 0.345715 1 2
H13 H 4 0.1686231 0.2897895 0.2000224 1 2
