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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Myunghyun P. Suh'
_publ_contact_author_email       MPSUH@SNU.AC.KR

_publ_section_title              
;
Porous metal-organic framework constructed of [CoII2CoIII2]
clusters: An excellent O2/N2 gas separation material
;
_publ_requested_category         FM
loop_
_publ_author_name
'Myunghyun P. Suh'
'Young Eun Cheon'

# Attachment 'Co4 cluster-revised.cif'

#==============================================================================
data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 714762'

_audit_creation_date             2008-06-08T15:05:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C58 H48 Co4 O24'
_chemical_formula_sum            'C58 H48 Co4 O24'
_chemical_formula_weight         1364.0

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5094(4)
_cell_length_b                   17.8251(5)
_cell_length_c                   24.2210(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6696.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_number            14830
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7872
_reflns_number_gt                3303
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          'using of squezze'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7872
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_restrained_S_all      0.846
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.80445(4) 0.29137(3) 0 0.0355(2) Uani 1 2 d S . .
Co2 Co 0.89332(4) 0.47493(4) 0 0.0420(2) Uani 1 2 d S . .
O1 O 0.85571(17) 0.22158(13) 0.06042(11) 0.0555(7) Uani 1 1 d . . .
O2 O 0.9723(2) 0.28569(15) 0.08497(12) 0.0800(10) Uani 1 1 d . . .
O3 O 0.74825(16) 0.35391(15) 0.06100(11) 0.0647(8) Uani 1 1 d . . .
O4 O 0.81150(17) 0.46638(15) 0.06595(11) 0.0655(8) Uani 1 1 d . . .
O5 O 0.9228(2) 0.36131(16) 0 0.0408(8) Uani 1 2 d S . .
O6 O 0.6909(2) 0.2235(2) 0 0.0688(12) Uani 1 2 d S . .
O7 O 0.8699(3) 0.59104(19) 0 0.0731(12) Uani 1 2 d S . .
O8 O 1 0.5 0.05802(14) 0.0562(10) Uani 1 2 d S . .
C1 C 0.9217(3) 0.2318(2) 0.08937(15) 0.0538(10) Uani 1 1 d . . .
C2 C 0.9403(2) 0.17293(19) 0.13232(14) 0.0467(9) Uani 1 1 d . . .
C3 C 0.8858(2) 0.1139(2) 0.14200(15) 0.0544(10) Uani 1 1 d . . .
H3 H 0.8354 0.1097 0.1214 0.065 Uiso 1 1 calc R . .
C4 C 0.9038(2) 0.0613(2) 0.18114(15) 0.0503(10) Uani 1 1 d . . .
H4 H 0.8657 0.0216 0.1862 0.06 Uiso 1 1 calc R . .
C5 C 0.9778(2) 0.06499(18) 0.21384(13) 0.0376(8) Uani 1 1 d . . .
C6 C 1.0326(2) 0.1237(2) 0.20393(15) 0.0568(10) Uani 1 1 d . . .
H6 H 1.0834 0.1273 0.2241 0.068 Uiso 1 1 calc R . .
C7 C 1.0142(3) 0.1779(2) 0.16454(16) 0.0631(12) Uani 1 1 d . . .
H7 H 1.0518 0.218 0.1596 0.076 Uiso 1 1 calc R . .
C8 C 1 0 0.25368(17) 0.0336(11) Uani 1 2 d S . .
C9 C 0.7564(2) 0.4182(2) 0.08002(15) 0.0450(9) Uani 1 1 d . . .
C10 C 0.6937(2) 0.43980(19) 0.12497(14) 0.0407(8) Uani 1 1 d . . .
C11 C 0.6249(2) 0.3960(2) 0.13533(15) 0.0508(10) Uani 1 1 d . . .
H11 H 0.618 0.3519 0.1153 0.061 Uiso 1 1 calc R . .
C12 C 0.5651(2) 0.41449(19) 0.17426(14) 0.0459(9) Uani 1 1 d . . .
H12 H 0.5174 0.3835 0.1793 0.055 Uiso 1 1 calc R . .
C13 C 1.0735(2) 0.02182(17) 0.29350(13) 0.0362(8) Uani 1 1 d . . .
C14 C 1.1449(2) -0.0240(2) 0.30452(15) 0.0535(10) Uani 1 1 d . . .
H14 H 1.1535 -0.0671 0.2836 0.064 Uiso 1 1 calc R . .
C15 C 0.7032(2) 0.5062(2) 0.15373(15) 0.0516(10) Uani 1 1 d . . .
H15 H 0.7482 0.5388 0.1453 0.062 Uiso 1 1 calc R . .

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 0.0425(4) 0.0358(4) 0.0283(4) 0 0 0.0016(3)
Co2 0.0433(4) 0.0434(4) 0.0393(4) 0 0 -0.0033(3)
O1 0.0651(18) 0.0529(16) 0.0484(16) 0.0207(13) -0.0136(14) -0.0036(13)
O2 0.092(2) 0.0663(19) 0.081(2) 0.0426(17) -0.0366(18) -0.0287(17)
O3 0.0690(18) 0.0628(18) 0.0624(18) -0.0206(15) 0.0326(14) -0.0084(15)
O4 0.0675(19) 0.0684(19) 0.0608(18) -0.0217(15) 0.0298(15) -0.0187(15)
O5 0.052(2) 0.0359(18) 0.0343(18) 0 0 -0.0031(15)
O6 0.064(3) 0.064(3) 0.078(3) 0 0 -0.015(2)
O7 0.084(3) 0.040(2) 0.095(3) 0 0 -0.002(2)
O8 0.051(2) 0.071(2) 0.047(2) 0 0 -0.0160(19)
C1 0.068(3) 0.053(2) 0.040(2) 0.0147(19) -0.007(2) 0.002(2)
C2 0.050(2) 0.048(2) 0.042(2) 0.0146(19) -0.0058(19) -0.0056(18)
C3 0.056(2) 0.063(3) 0.044(2) 0.014(2) -0.0194(19) -0.007(2)
C4 0.060(2) 0.045(2) 0.046(2) 0.0150(19) -0.0085(19) -0.0175(19)
C5 0.045(2) 0.0411(19) 0.0271(18) 0.0030(16) -0.0029(16) -0.0010(16)
C6 0.068(3) 0.058(2) 0.044(2) 0.018(2) -0.018(2) -0.020(2)
C7 0.076(3) 0.055(2) 0.059(3) 0.023(2) -0.015(2) -0.022(2)
C8 0.046(3) 0.036(2) 0.018(2) 0 0 0.006(2)
C9 0.045(2) 0.053(2) 0.038(2) -0.0028(19) 0.0081(17) -0.003(2)
C10 0.042(2) 0.044(2) 0.0355(19) -0.0049(17) 0.0077(17) 0.0025(17)
C11 0.059(2) 0.047(2) 0.047(2) -0.0212(19) 0.0181(19) -0.0061(19)
C12 0.051(2) 0.044(2) 0.043(2) -0.0124(18) 0.0139(18) -0.0145(17)
C13 0.042(2) 0.038(2) 0.0283(18) -0.0015(15) 0.0028(15) 0.0013(16)
C14 0.060(3) 0.054(2) 0.046(2) -0.014(2) -0.004(2) 0.010(2)
C15 0.049(2) 0.053(2) 0.052(2) -0.016(2) 0.0243(19) -0.0182(19)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.046(2) 6 ?
Co1 O3 2.046(2) . ?
Co1 O1 2.079(2) . ?
Co1 O1 2.079(2) 6 ?
Co1 O6 2.137(4) . ?
Co1 O5 2.219(3) . ?
Co2 O4 2.046(3) 6 ?
Co2 O4 2.046(3) . ?
Co2 O5 2.076(3) . ?
Co2 O7 2.101(4) . ?
Co2 O8 2.216(2) . ?
Co2 O8 2.216(2) 5_765 ?
O1 C1 1.254(4) . ?
O2 C1 1.244(4) . ?
O3 C9 1.242(4) . ?
O4 C9 1.258(4) . ?
O8 Co2 2.216(2) 5_765 ?
C1 C2 1.506(5) . ?
C2 C3 1.370(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.363(5) . ?
C4 C5 1.396(4) . ?
C5 C6 1.369(4) . ?
C5 C8 1.546(4) . ?
C6 C7 1.387(5) . ?
C8 C13 1.543(4) 2_755 ?
C8 C13 1.543(4) . ?
C8 C5 1.546(4) 2_755 ?
C9 C10 1.509(5) . ?
C10 C11 1.345(4) . ?
C10 C15 1.382(5) . ?
C11 C12 1.364(4) . ?
C12 C13 1.384(4) 3_455 ?
C13 C12 1.384(4) 3 ?
C13 C14 1.402(4) . ?
C14 C15 1.393(5) 3 ?
C15 C14 1.393(5) 3_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O3 92.47(16) 6 . ?
O3 Co1 O1 175.91(10) 6 . ?
O3 Co1 O1 88.89(11) . . ?
O3 Co1 O1 88.89(11) 6 6 ?
O3 Co1 O1 175.91(10) . 6 ?
O1 Co1 O1 89.50(15) . 6 ?
O3 Co1 O6 87.55(10) 6 . ?
O3 Co1 O6 87.55(10) . . ?
O1 Co1 O6 88.65(10) . . ?
O1 Co1 O6 88.65(10) 6 . ?
O3 Co1 O5 92.66(9) 6 . ?
O3 Co1 O5 92.66(9) . . ?
O1 Co1 O5 91.13(9) . . ?
O1 Co1 O5 91.13(9) 6 . ?
O6 Co1 O5 179.69(13) . . ?
O4 Co2 O4 102.67(16) 6 . ?
O4 Co2 O5 93.67(9) 6 . ?
O4 Co2 O5 93.67(9) . . ?
O4 Co2 O7 88.06(10) 6 . ?
O4 Co2 O7 88.06(10) . . ?
O5 Co2 O7 177.22(14) . . ?
O4 Co2 O8 166.70(10) 6 . ?
O4 Co2 O8 89.03(11) . . ?
O5 Co2 O8 91.84(7) . . ?
O7 Co2 O8 86.01(8) . . ?
O4 Co2 O8 89.03(11) 6 5_765 ?
O4 Co2 O8 166.70(10) . 5_765 ?
O5 Co2 O8 91.84(7) . 5_765 ?
O7 Co2 O8 86.01(8) . 5_765 ?
O8 Co2 O8 78.70(14) . 5_765 ?
C1 O1 Co1 128.2(2) . . ?
C9 O3 Co1 136.7(2) . . ?
C9 O4 Co2 133.1(2) . . ?
Co2 O5 Co1 111.44(14) . . ?
Co2 O8 Co2 101.30(14) . 5_765 ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 116.2(4) . . ?
C3 C2 C7 117.5(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 120.2(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 122.0(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C8 122.9(3) . . ?
C4 C5 C8 120.1(3) . . ?
C5 C6 C7 121.7(3) . . ?
C6 C7 C2 120.7(3) . . ?
C13 C8 C13 102.6(3) 2_755 . ?
C13 C8 C5 111.45(16) 2_755 2_755 ?
C13 C8 C5 114.48(17) . 2_755 ?
C13 C8 C5 114.48(17) 2_755 . ?
C13 C8 C5 111.45(16) . . ?
C5 C8 C5 102.8(3) 2_755 . ?
O3 C9 O4 126.7(3) . . ?
O3 C9 C10 115.9(3) . . ?
O4 C9 C10 117.3(3) . . ?
C11 C10 C15 119.2(3) . . ?
C11 C10 C9 119.8(3) . . ?
C15 C10 C9 120.9(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C12 C13 121.6(3) . 3_455 ?
C12 C13 C14 116.4(3) 3 . ?
C12 C13 C8 119.3(3) 3 . ?
C14 C13 C8 123.8(3) . . ?
C15 C14 C13 121.2(3) 3 . ?
C10 C15 C14 119.4(3) . 3_455 ?