#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300890.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_4300890
loop_
_publ_author_name
'Banglin Chen'
'Nathan W. Ockwig'
'Frank R. Fronczek'
'Damacio S. Contreras'
'Omar M. Yaghi'
_publ_section_title
;
Transformation of a Metal-Organic Framework from the NbO to PtS Net
;
_chemical_name_common  MOF-501
_chemical_formula_moiety  'C16 H6 Co2 O13'
_chemical_formula_sum  'C16 H6 Co2 O13'
_chemical_formula_weight  524.07
_symmetry_cell_setting  Cubic
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_space_group_name_Hall  -F423
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'
_cell_length_a  28.7135(6)
_cell_length_b  28.7135(6)
_cell_length_c  28.7135(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  23673.3(9)
_cell_formula_units_Z  24
_cell_measurement_temperature  153(2)
_diffrn_ambient_temperature  153(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19516(6) 0.5000 0.5000 0.0494(7) Uani 1 8 d S . .
Co2 Co 0.30753(12) 0.54163(9) 0.45837(9) 0.0471(10) Uani 0.25 2 d SP . .
O1 O 0.1919(2) 0.5703(2) 0.5000 0.091(2) Uani 1 2 d S . .
O2 O 0.2650(3) 0.5920(3) 0.5177(8) 0.136(12) Uani 0.50 1 d P . .
C1 C 0.1629(4) 0.6629(4) 0.5000 0.082(4) Uani 1 4 d SU . .
H1 H 0.1395 0.6395 0.5000 0.098 Uiso 1 4 calc SR . .
C2 C 0.2102(3) 0.6515(3) 0.5000 0.097(4) Uani 1 2 d SU . .
C3 C 0.2431(4) 0.6851(4) 0.5000 0.122(6) Uani 1 2 d SU . .
H3 H 0.2751 0.6767 0.5000 0.146 Uiso 1 2 calc SR . .
C4 C 0.2309(4) 0.7309(4) 0.5000 0.108(6) Uani 1 4 d SU . .
C5 C 0.2244(4) 0.6003(4) 0.5000 0.121(5) Uani 1 2 d SU . .
O1W O 0.1206(4) 0.5000 0.5000 0.135(7) Uani 1 8 d S . .
O2W O 0.2712(3) 0.5000 0.5000 0.046(2) Uani 1 8 d S . .
O3W O 0.3541(5) 0.5638(8) 0.5000 0.153(8) Uani 0.50 2 d SP . .
O4W O 0.3422(10) 0.5903(8) 0.4097(8) 0.17(2) Uani 0.25 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0182(9) 0.0650(10) 0.0650(10) 0.000 0.000 0.000
Co2 0.0331(18) 0.0540(14) 0.0540(14) 0.0057(17) 0.0024(10) -0.0024(10)
O1 0.055(4) 0.070(4) 0.147(7) 0.000 0.000 0.024(3)
O2 0.048(4) 0.066(5) 0.29(4) 0.008(8) -0.014(8) 0.027(4)
C1 0.063(4) 0.063(4) 0.119(12) 0.000 0.000 0.028(5)
C2 0.058(5) 0.053(4) 0.180(12) 0.000 0.000 0.020(4)
C3 0.064(6) 0.053(5) 0.249(18) 0.000 0.000 0.018(4)
C4 0.060(4) 0.060(4) 0.20(2) 0.000 0.000 0.021(6)
C5 0.064(6) 0.061(5) 0.238(17) 0.000 0.000 0.033(5)
O1W 0.022(6) 0.191(12) 0.191(12) 0.000 0.000 0.000
O2W 0.033(5) 0.053(3) 0.053(3) 0.000 0.000 0.000
O3W 0.042(7) 0.21(2) 0.20(2) 0.000 0.000 -0.065(11)
O4W 0.058(17) 0.22(3) 0.22(3) 0.16(4) 0.035(11) -0.035(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.020(7) 115 ?
Co1 O1 2.020(7) 17_556 ?
Co1 O1 2.020(7) . ?
Co1 O1 2.020(7) 99_565 ?
Co1 O1W 2.140(12) . ?
Co1 O2W 2.184(9) . ?
Co2 O3W 1.904(10) . ?
Co2 O3W 1.904(10) 17_556 ?
Co2 O2W 1.986(6) . ?
Co2 O2 2.014(11) 98_556 ?
Co2 O2 2.014(11) 17_556 ?
Co2 O4W 2.21(3) . ?
Co2 Co2 2.390(5) 98_556 ?
Co2 Co2 2.390(5) 99_565 ?
O1 C5 1.271(13) . ?
O2 O2 1.01(5) 98_556 ?
O2 C5 1.294(15) . ?
O2 Co2 2.014(11) 98_556 ?
C1 C2 1.397(12) . ?
C1 C2 1.397(12) 85_456 ?
C1 H1 0.9500 . ?
C2 C3 1.352(15) . ?
C2 C5 1.525(13) . ?
C3 C4 1.361(12) . ?
C3 H3 0.9500 . ?
C4 C3 1.361(12) 85_456 ?
C4 C4 1.55(3) 169_566 ?
C5 O2 1.294(15) 98_556 ?
O2W Co2 1.986(6) 98_556 ?
O2W Co2 1.986(6) 4_566 ?
O2W Co2 1.986(6) 99_565 ?
O3W Co2 1.903(10) 98_556 ?
_cod_database_code 4300890