# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Thierry Loiseau'
'Erik Elka\"im'
"G. F\'erey"
'Nathalie Guillou'
'Alexandre Vimont'
'Christophe Volkringer'

_publ_contact_author_name        'Thierry Loiseau'
_publ_contact_author_email       LOISEAU@CHIMIE.UVSQ.FR

_publ_section_title              
;
XRD and IR structural investigations
of a special breathing effect in the MOF-type gallium terephthalate MIL-53(Ga)
;

# Attachment 'mil53Ga_200.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 704887'

_chemical_name_mineral           ?hkl_Phase?
_cell_length_a                   19.83305(23)
_cell_length_b                   6.85560(37)
_cell_length_c                   6.71427(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.87516(93)
_cell_angle_gamma                90
_cell_volume                     886.284(53)
_symmetry_space_group_name_H-M   C2/c
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

# Attachment 'mil53Ga_RT.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 704888'
_chemical_name_mineral           ?hydrate?
_cell_length_a                   19.70530(22)
_cell_length_b                   15.16417(43)
_cell_length_c                   6.681171(94)
_cell_angle_alpha                90
_cell_angle_beta                 103.79364(83)
_cell_angle_gamma                90
_cell_volume                     1938.855(66)
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, 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
Ga1 Ga+3 4 0.49568(22) 0.25396(53) 0.51496(65) 1 1.151(42)
Ga2 Ga+3 4 0 0.5 0 1 1.151(42)
Ga3 Ga+3 4 0 0 0 1 1.151(42)
O1 O-2 4 0.4990(12) 0.1890(23) 0.7708(34) 1 1.58(10)
O2 O-2 4 -0.0001(13) 0.4364(23) 0.7464(44) 1 1.58(10)
O11 O-2 4 0.08732169 0.5660255 -0.3777577 1 1.58(10)
O12 O-2 4 0.06561105 0.5784208 -0.07093795 1 1.58(10)
O13 O-2 4 0.4389728 0.6570335 0.04597103 1 1.58(10)
O14 O-2 4 0.4169712 0.6714184 0.3519975 1 1.58(10)
O21 O-2 4 0.4085496 0.1923123 0.367062 1 1.58(10)
O22 O-2 4 0.4370978 0.1513548 0.08206295 1 1.58(10)
O23 O-2 4 0.05926473 0.09746706 -0.08140812 1 1.58(10)
O24 O-2 4 0.08870997 0.04889531 -0.3592515 1 1.58(10)
C11 C 4 0.1831284 0.6001408 -0.09589053 1 1.25(11)
C12 C 4 0.2291694 0.6039404 -0.2202988 1 1.25(11)
C13 C 4 0.2982602 0.6220242 -0.13709 1 1.25(11)
C14 C 4 0.32131 0.6363083 0.07052697 1 1.25(11)
C15 C 4 0.275269 0.6325087 0.1949352 1 1.25(11)
C16 C 4 0.2061782 0.6144249 0.1117265 1 1.25(11)
C17 C 4 0.1084902 0.580605 -0.1857803 1 1.25(11)
C18 C 4 0.3959482 0.655844 0.1604167 1 1.25(11)
H12 H 4 0.2126812 0.5937225 -0.3688131 1 2
H13 H 4 0.3311946 0.6247421 -0.2260828 1 2
H15 H 4 0.2917571 0.6427265 0.3434495 1 2
H16 H 4 0.1732438 0.6117069 0.2007192 1 2
C21 C 4 0.3169716 0.1418981 0.08956288 1 1.25(11)
C22 C 4 0.2673006 0.1542118 0.1996311 1 1.25(11)
C23 C 4 0.1987345 0.1348211 0.1121846 1 1.25(11)
C24 C 4 0.1798394 0.1031166 -0.08533021 1 1.25(11)
C25 C 4 0.2295104 0.09080289 -0.1953984 1 1.25(11)
C26 C 4 0.2980765 0.1101937 -0.1079519 1 1.25(11)
C27 C 4 0.3910431 0.1628458 0.1840307 1 1.25(11)
C28 C 4 0.105768 0.08216888 -0.179798 1 1.25(11)
H22 H 4 0.2808169 0.1768909 0.3409191 1 2
H23 H 4 0.1632034 0.1436294 0.1909195 1 2
H25 H 4 0.2159942 0.06812378 -0.3366864 1 2
H26 H 4 0.3336076 0.1013853 -0.1866868 1 2
Ow1 O-2 4 0.5111(14) 0.0198(15) 0.6933(36) 1 4.28(37)
Ow2 O-2 4 0.9690(10) 0.2405(19) 0.3280(32) 1 4.28(37)