# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Walton, Richard'
_publ_contact_author_email       r.i.walton@warwick.ac.uk
loop_
_publ_author_name
N.Guillou
F.MILLANGE
R.Walton

data_MIL-53(Cr)_hydrate_final
_database_code_depnum_ccdc_archive 'CCDC 793566'

_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             10-10-19
_audit_update_record             10-10-19
_chemical_formula_sum            'Cr4 O24 C32 H16'
_chemical_formula_weight         992.448
_cell_length_a                   20.9168(2)
_cell_length_b                   7.7005(1)
_cell_length_c                   6.7780(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 114.362(1)
_cell_angle_gamma                90.000
_cell_volume                     994.5(0)
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cr ? 1.200
O ? 0.660
C ? 0.860
H ? 1.200

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cr Cr 0.0000 0.0000 0.0000 1.000 4 a ? d ? ?
O1 O 0.0000 -0.1192(4) 0.7500 1.000 4 e ? d ? ?
O11 O 0.4372 0.3207 0.3120 ? 8 f ? d ? ?
O12 O 0.4138 0.3749 -0.0295 ? 8 f ? d ? ?
C11 C 0.3192 0.2886 0.0557 ? 8 f ? d ? ?
C12 C 0.2974 0.2381 0.2117 ? 8 f ? d ? ?
C13 C 0.2282 0.1995 0.1560 ? 8 f ? d ? ?
C17 C 0.3934 0.3299 0.1154 ? 8 f ? d ? ?
H12 H 0.3313 0.2296 0.3632 ? 8 f ? d ? ?
H13 H 0.2125 0.1634 0.2676 ? 8 f ? d ? ?
Ow O 0.4764(2) 0.0267(7) 0.6530(6) 0.500 8 f ? d ? ?

loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
#_geom_bond_site_symmetry_1
#_geom_bond_site_symmetry_2
#_geom_bond_distance
#_geom_bond_publ_flag
O1 Ow
Ow Ow

# Attachment '- MIL-53(Cr)_superhydrate_final.cif'

data_MIL-53(Cr)_superhydrate_final
_database_code_depnum_ccdc_archive 'CCDC 793567'

_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             10-10-22
_audit_update_record             10-10-22
_chemical_formula_sum            'Cr4 O44.886 C32 H16'
_chemical_formula_weight         1326.605
_cell_length_a                   14.8731(3)
_cell_length_b                   15.2449(3)
_cell_length_c                   6.8365(1)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1550.1(0)
_symmetry_int_tables_number      74
_symmetry_space_group_name_H-M   'I m c m'
_symmetry_space_group_name_Hall  -I_2_2a

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cr ? 1.200
O ? 0.660
C ? 0.860
H ? 1.200

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cr Cr 0.7500 0.2500 0.2500 1.000 4 ? ? d ? ?
O1 O 0.7500 0.1985(4) 0.0000 1.000 4 ? ? d ? ?
O11 O -0.1570 0.1679 0.6582 ? 16 ? ? d ? ?
C11 C -0.0621 0.0664 0.5000 ? 8 ? ? d ? ?
C12 C -0.0310 0.0332 0.6735 ? 16 ? ? d ? ?
C17 C -0.1287 0.1377 0.5000 ? 8 ? ? d ? ?
H12 H -0.0532 0.0570 0.7977 ? 16 ? ? d ? ?
Ow1 O 0.7500 0.5028(3) 0.5000 1.000 4 ? ? d ? ?
Ow2 O 0.7500 0.8865(3) 0.6958(5) 1.000 8 ? ? d ? ?
Ow3 O 0.6298(3) 0.7500 0.7500 1.000 8 ? ? d ? ?
Ow4 O 0.0021(3) 0.2098(5) 0.0000 0.611(4) 8 ? ? d ? ?