# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Christian Serre'
'Gerard Ferey'
'Caroline Mellot-Draznieks'
'Franck Millange'
'Suzy Surble'

_publ_contact_author_name        'Christian Serre'
_publ_contact_author_address     
;
Charge de Recherches CNRS
Universite de Versailles St Quentin-en-Yvelines
Institut Lavoisier
43 Avenue des Etats-Unis
Versailles
78035
FRANCE
;

_publ_contact_author_email       SERRE@CHIMIE.UVSQ.FR

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
An new isoreticular class of Metal-Organic-Frameworks
with the MIL-88 topology
;

data_su688n
_database_code_depnum_ccdc_archive 'CCDC 285810'
_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             05-10-03
_audit_update_record             05-10-03
_chemical_formula_sum            'Cr6 O48 C58 N2'
_chemical_formula_weight         1804.596
_cell_length_a                   11.0282(10)
_cell_length_b                   11.0282(10)
_cell_length_c                   18.9717(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     1998.2(3)
_symmetry_int_tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_symmetry_space_group_name_Hall  P_-6c_-2c

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cr ? 1.200
O ? 0.660
C ? 0.860
N ? 0.800

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 0.2236 0.7628 0.7500 1.000 6 h ? d Uiso 0.00000
O1 O 0.3333 0.6667 0.7500 1.000 2 d ? d Uiso 0.00000
O2 O 0.3300 0.9040 0.6720 1.000 12 i ? d Uiso 0.00000
O3 O 0.1105 0.6331 0.6777 1.000 12 i ? d Uiso 0.00000
O4 O 0.0873 0.8226 0.7500 1.000 6 h ? d Uiso 0.00000
C1 C 0.0806 0.5250 0.6416 1.000 12 i ? d Uiso 0.00000
C2 C 0.5159 0.5013 0.4272 1.000 12 i ? d Uiso 0.00000
C3 C 0.3974 0.3968 0.4635 1.000 12 i ? d Uiso 0.00000
C4 C 0.6229 0.6093 0.4637 1.000 12 i ? d Uiso 0.00000
N1 C 0.7564 0.3668 0.7500 0.333 6 h ? d Uiso 0.00000
Cp2 N -0.2262 0.5355 0.7500 0.333 6 h ? d Uiso 0.00000
Cp3 C 0.5425 1.2542 0.6867 0.333 12 i ? d Uiso 0.00000
Cp4 C 0.6831 0.3677 0.6873 0.333 12 i ? d Uiso 0.00000
Ow1 O -0.1174 0.8177 0.8289 1.000 12 i ? d Uiso 0.00000
Ow2 O 0.0000 0.0000 0.4326 1.000 4 e ? d Uiso 0.00000

data_d53
_database_code_depnum_ccdc_archive 'CCDC 285811'
_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             05-10-03
_audit_update_record             05-10-03
_chemical_formula_sum            'Cr6 O50 C84 N56'
_chemical_formula_weight         2905.245
_cell_length_a                   12.1647(10)
_cell_length_b                   12.1647(10)
_cell_length_c                   27.1971(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     3485.4(4)
_symmetry_int_tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_symmetry_space_group_name_Hall  P_-6c_-2c

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cr ? 1.200
O ? 0.660
C ? 0.860
N ? 0.800

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 0.8131 0.3004 0.2500 1.000 6 h ? d Uiso 0.00000
O1 O 0.6667 0.3333 0.2500 1.000 2 d ? d Uiso 0.00000
O2 O 0.5505 0.1182 0.1982 1.000 12 i ? d Uiso 0.00000
O3 O 0.7406 0.1529 0.1989 1.000 12 i ? d Uiso 0.00000
O4 O 0.6917 -0.3371 0.2500 1.000 6 h ? d Uiso 0.00000
C1 C 0.6417 0.1254 0.1788 1.000 12 i ? d Uiso 0.00000
C2 C 0.3715 0.4621 -0.1265 1.000 12 i ? d Uiso 0.00000
C3 C 0.3701 0.5466 -0.0882 1.000 12 i ? d Uiso 0.00000
C4 C 0.3598 0.5054 -0.0374 1.000 12 i ? d Uiso 0.00000
C5 C 0.3958 0.4160 -0.0259 1.000 12 i ? d Uiso 0.00000
C6 C 0.3782 0.3284 -0.0588 1.000 12 i ? d Uiso 0.00000
C7 C 0.3371 0.3390 -0.1073 1.000 12 i ? d Uiso 0.00000
Ow1 O 1.0000 1.0000 0.2500 1.000 2 b ? d Uiso 0.00000
Ow2 O 0.6667 0.3333 -0.0381 1.000 4 f ? d Uiso 0.00000
Ow3 O 0.6065 0.4951 -0.0826 1.000 12 i ? d Uiso 0.00000
X1 N 0.6667 0.3333 -0.2209 1.000 4 f ? d Uiso 0.00000
X2 N 0.8505 0.7429 -0.1610 1.000 12 i ? d Uiso 0.00000
X3 N 1.0327 0.9125 -0.0225 0.500 12 i ? d Uiso 0.00000
X4 N 0.7216 0.6808 -0.1346 1.000 12 i ? d Uiso 0.00000
X5 N 0.0000 0.0000 0.4469 1.000 4 e ? d Uiso 0.00000
X6 N 1.1011 0.0000 0.0000 1.000 6 g ? d Uiso 0.00000
X7 N 0.8713 0.1260 -0.2157 1.000 12 i ? d Uiso 0.00000

data_CS571
_database_code_depnum_ccdc_archive 'CCDC 285812'
_audit_creation_method           'Created with Diamond v2.0'
_audit_creation_date             05-10-03
_audit_update_record             05-10-03
_chemical_formula_sum            'Fe6 O46.4 C90.4'
_chemical_formula_weight         2163.245
_cell_length_a                   10.1751(10)
_cell_length_b                   10.1751(10)
_cell_length_c                   23.7722(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     2131.5(3)
_symmetry_int_tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_symmetry_space_group_name_Hall  P_-6c_-2c

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

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 0.7271 0.1639 0.2500 1.000 6 h ? d Uiso 0.00000
O1 O 0.6667 0.3333 0.2500 1.000 2 d ? d Uiso 0.00000
O2 O 0.3972 0.1245 0.1894 1.000 12 i ? d Uiso 0.00000
O3 O 0.5729 0.0683 0.1916 1.000 12 i ? d Uiso 0.00000
O4 O 0.9674 -0.2259 0.2500 1.000 6 h ? d Uiso 0.00000
Oac O 0.2349 0.5304 0.1646 0.333 12 i ? d Uiso 0.00000
C1 C -0.5370 0.0813 0.1037 1.000 12 i ? d Uiso 0.00000
C2 C -0.5656 0.0652 -0.1023 1.000 12 i ? d Uiso 0.00000
C3 C -0.4771 0.1356 -0.0582 1.000 12 i ? d Uiso 0.00000
C4 C -0.5400 0.0762 -0.0017 1.000 12 i ? d Uiso 0.00000
C5 C -0.6340 -0.1531 -0.0490 1.000 12 i ? d Uiso 0.00000
C6 C 0.5159 0.1397 0.1662 1.000 12 i ? d Uiso 0.00000
C7 C 0.1372 0.2115 0.2946 0.500 12 i ? d Uiso 0.00000
Cac1 C 0.4076 -0.2308 0.2500 0.333 6 h ? d Uiso 0.00000
Cac2 C 0.2193 0.6340 0.1863 0.167 12 i ? d Uiso 0.00000
Ow O 0.0000 0.0000 0.0000 1.000 2 a ? d Uiso 0.00000
Om O 0.1111 0.1425 0.4001 0.700 12 i ? d Uiso 0.00000
Cm C 0.2336 0.1784 0.0607 0.700 12 i ? d Uiso 0.00000