# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Franck Millange'
'Gerard Ferey'
'J.-M. Greneche'
'Nathalie Guillou'
'Irene Margiolaki'
'Richard I. Walton'

_publ_contact_author_name        'Dr Franck Millange'
_publ_contact_author_email       MILLANGE@CHIMIE.UVSQ.FR

_publ_section_title              
;
Effect of the Nature of the Metal on the Breathing
Steps in MOFs with Dynamic Frameworks
;

# Attachment 'MIL-53(Fe)_ht.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 690314'

_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             08-04-23
_audit_update_record             08-04-23
_chemical_formula_sum            'Fe4 O20 C32 H16'
_chemical_formula_weight         943.854
_cell_length_a                   21.2693
_cell_length_b                   6.7589
_cell_length_c                   6.8838
_cell_angle_alpha                90.000
_cell_angle_beta                 114.625
_cell_angle_gamma                90.000
_cell_volume                     899.6
_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
Fe ? 1.200
O ? 0.660
C ? 0.860
H ? 0.230

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
Fe Fe 0.0000 0.0000 0.0000 1.000 4 a ? d ? ?
O1 O 0.0000 -0.1338 0.7500 1.000 4 e ? d ? ?
O11 O 0.4364 0.2927 0.3046 1.000 8 f ? d ? ?
O12 O 0.4147 0.3510 -0.0250 1.000 8 f ? d ? ?
C11 C 0.3191 0.2783 0.0550 1.000 8 f ? d ? ?
C12 C 0.2967 0.2256 0.2078 1.000 8 f ? d ? ?
C13 C 0.2276 0.1973 0.1528 1.000 8 f ? d ? ?
C17 C 0.3942 0.3090 0.1148 1.000 8 f ? d ? ?
H12 H 0.3302 0.2081 0.3565 1.000 8 f ? d ? ?
H13 H 0.2116 0.1595 0.2621 1.000 8 f ? d ? ?

# Attachment 'MIL-53(Fe)_int.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 690315'

_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             08-04-23
_audit_update_record             08-04-23
_chemical_formula_sum            'Fe4 O20 C32 H16'
_chemical_formula_weight         943.854
_cell_length_a                   6.8865
_cell_length_b                   10.5579
_cell_length_c                   13.4662
_cell_angle_alpha                109.856
_cell_angle_beta                 88.058
_cell_angle_gamma                103.967
_cell_volume                     892.4
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Fe ? 1.200
O ? 0.660
C ? 0.860
H ? 0.230

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
Fe1 Fe 0.4692 0.4968 0.2777 1.000 2 i ? d ? ?
Fe2 Fe -0.0266 0.4956 0.2872 1.000 2 i ? d ? ?
O1 O -0.2750 0.4948 0.2150 1.000 2 i ? d ? ?
O2 O 0.2163 0.5042 0.3580 1.000 2 i ? d ? ?
O11 O 0.1170 0.3831 0.5789 1.000 2 i ? d ? ?
O12 O 0.3906 0.3276 0.6108 1.000 2 i ? d ? ?
O21 O 0.5325 0.3616 0.3434 1.000 2 i ? d ? ?
O22 O 0.8229 0.3159 0.2936 1.000 2 i ? d ? ?
O23 O 0.1047 -0.3454 0.2275 1.000 2 i ? d ? ?
O24 O 0.4030 -0.3875 0.1996 1.000 2 i ? d ? ?
O31 O -0.0432 -0.3706 -0.1399 1.000 2 i ? d ? ?
O32 O -0.3365 -0.3300 -0.1573 1.000 2 i ? d ? ?
C11 C 0.0984 0.1377 0.5368 1.000 2 i ? d ? ?
C12 C -0.0999 0.0990 0.5037 1.000 2 i ? d ? ?
C13 C -0.1982 -0.0387 0.4670 1.000 2 i ? d ? ?
C17 C 0.2082 0.2915 0.5778 1.000 2 i ? d ? ?
H12 H -0.1713 0.1698 0.5064 1.000 2 i ? d ? ?
H13 H -0.3400 -0.0665 0.4433 1.000 2 i ? d ? ?
C21 C 0.5491 0.1247 0.2866 1.000 2 i ? d ? ?
C22 C 0.3480 0.0791 0.2966 1.000 2 i ? d ? ?
C23 C 0.2647 -0.0595 0.2760 1.000 2 i ? d ? ?
C24 C 0.3824 -0.1524 0.2454 1.000 2 i ? d ? ?
C25 C 0.5835 -0.1068 0.2354 1.000 2 i ? d ? ?
C26 C 0.6668 0.0318 0.2561 1.000 2 i ? d ? ?
C27 C 0.6391 0.2745 0.3089 1.000 2 i ? d ? ?
C28 C 0.2924 -0.3022 0.2231 1.000 2 i ? d ? ?
H22 H 0.2637 0.1455 0.3184 1.000 2 i ? d ? ?
H23 H 0.1208 -0.0922 0.2831 1.000 2 i ? d ? ?
H25 H 0.6678 -0.1732 0.2136 1.000 2 i ? d ? ?
H26 H 0.8107 0.0645 0.2489 1.000 2 i ? d ? ?
C31 C -0.0745 -0.1373 -0.0583 1.000 2 i ? d ? ?
C32 C 0.1226 -0.0898 -0.0225 1.000 2 i ? d ? ?
C33 C 0.1970 0.0476 0.0358 1.000 2 i ? d ? ?
C37 C -0.1554 -0.2867 -0.1216 1.000 2 i ? d ? ?
H32 H 0.2103 -0.1540 -0.0385 1.000 2 i ? d ? ?
H33 H 0.3380 0.0816 0.0614 1.000 2 i ? d ? ?

# Attachment 'MIL-53(Fe)_lt.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 690316'

_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             08-04-23
_audit_update_record             08-04-23
_chemical_formula_sum            'Fe8 O48 C64 H32'
_chemical_formula_weight         2015.704
_cell_length_a                   19.3197
_cell_length_b                   15.0362
_cell_length_c                   6.8351
_cell_angle_alpha                90.000
_cell_angle_beta                 96.305
_cell_angle_gamma                90.000
_cell_volume                     1973.5
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Fe ? 1.200
O ? 0.660
C ? 0.860
H ? 0.230

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
Fe1 Fe 0.4944 0.2558 0.4749 1.000 4 e ? d ? ?
Fe2 Fe 0.0000 0.5000 0.0000 1.000 2 c ? d ? ?
Fe3 Fe 0.0000 0.0000 0.0000 1.000 2 a ? d ? ?
O1 O 0.4946 0.3116 0.7214 1.000 4 e ? d ? ?
O2 O 0.0004 0.4334 0.7556 1.000 4 e ? d ? ?
O11 O 0.0670 0.5774 0.6400 1.000 4 e ? d ? ?
O12 O 0.0915 0.5566 0.9585 1.000 4 e ? d ? ?
O13 O 0.4171 0.6883 0.5678 1.000 4 e ? d ? ?
O14 O 0.4441 0.6506 0.8777 1.000 4 e ? d ? ?
C11 C 0.1865 0.5983 0.7759 1.000 4 e ? d ? ?
C12 C 0.2066 0.6256 0.5994 1.000 4 e ? d ? ?
C13 C 0.2750 0.6456 0.5845 1.000 4 e ? d ? ?
C14 C 0.3234 0.6382 0.7461 1.000 4 e ? d ? ?
C15 C 0.3033 0.6109 0.9226 1.000 4 e ? d ? ?
C16 C 0.2349 0.5909 0.9375 1.000 4 e ? d ? ?
C17 C 0.1110 0.5762 0.7924 1.000 4 e ? d ? ?
C18 C 0.3989 0.6602 0.7296 1.000 4 e ? d ? ?
H12 H 0.1720 0.6309 0.4839 1.000 4 e ? d ? ?
H13 H 0.2894 0.6651 0.4583 1.000 4 e ? d ? ?
H15 H 0.3378 0.6056 1.0381 1.000 4 e ? d ? ?
H16 H 0.2205 0.5714 1.0637 1.000 4 e ? d ? ?
O21 O 0.4357 0.1507 0.8605 1.000 4 e ? d ? ?
O22 O 0.4092 0.1815 0.5466 1.000 4 e ? d ? ?
O23 O 0.0846 0.0777 0.9551 1.000 4 e ? d ? ?
O24 O 0.0591 0.0993 0.6371 1.000 4 e ? d ? ?
C21 C 0.3161 0.1426 0.7316 1.000 4 e ? d ? ?
C22 C 0.2957 0.1201 0.9109 1.000 4 e ? d ? ?
C23 C 0.2268 0.1048 0.9291 1.000 4 e ? d ? ?
C24 C 0.1782 0.1120 0.7680 1.000 4 e ? d ? ?
C25 C 0.1986 0.1345 0.5887 1.000 4 e ? d ? ?
C26 C 0.2675 0.1498 0.5705 1.000 4 e ? d ? ?
C27 C 0.3905 0.1590 0.7120 1.000 4 e ? d ? ?
C28 C 0.1038 0.0956 0.7877 1.000 4 e ? d ? ?
H22 H 0.3304 0.1149 1.0262 1.000 4 e ? d ? ?
H23 H 0.2122 0.0888 1.0574 1.000 4 e ? d ? ?
H25 H 0.1639 0.1397 0.4735 1.000 4 e ? d ? ?
H26 H 0.2821 0.1658 0.4423 1.000 4 e ? d ? ?
Ow1 O 0.4825 -0.0157 0.6798 1.000 4 e ? d ? ?
Ow2 O 0.9602 0.2361 0.1377 1.000 4 e ? d ? ?