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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Myoung Soo Lah'
_publ_contact_author_email       MSLAH@HANYANG.AC.KR

_publ_section_title              
;
A Designed Metal-Organic Framework Based on a
Metal-Organic Polyhedron: Covalent Networking Metal-Organic
Cuboctahedron into a Cubic Close Packing Arrangement by a C3 Symmetric
Tritopic Organic Linkage
;
loop_
_publ_author_name
'Myoung Soo Lah.'
'Seunghee Hong.'
'Mira Park.'
'Yang Zou.'

# Attachment 'mslah_rev.CIF'

data_p7_61f
_database_code_depnum_ccdc_archive 'CCDC 665862'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H216 N24 O156 Zn24'
_chemical_formula_weight         7789.49

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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fm-3m

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                   42.005(5)
_cell_length_b                   42.005(5)
_cell_length_c                   42.005(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     74114(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79238
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      30.35

_exptl_crystal_description       octahedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15744
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_process_details   HKL2000-Scalepack

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.75000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79238
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         30.35
_reflns_number_total             4566
_reflns_number_gt                2390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.2000P)^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    const
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4566
_refine_ls_number_parameters     92
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.1478
_refine_ls_wR_factor_ref         0.4783
_refine_ls_wR_factor_gt          0.4491
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_restrained_S_all      1.642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.817684(19) 0.5000 0.817684(19) 0.1569(11) Uani 1 4 d S . .
Zn2 Zn 0.868491(18) 0.5000 0.868491(18) 0.1429(10) Uani 1 4 d S . .
O1 O 0.80136(19) 0.53176(15) 0.8468(2) 0.199(3) Uani 1 1 d D . .
O2 O 0.8400(2) 0.53224(18) 0.8842(2) 0.210(4) Uani 1 1 d D . .
O3 O 0.7137(11) 0.6548(8) 0.9142(7) 0.422 Uiso 0.50 1 d PD . .
N1 N 0.7243(3) 0.6198(2) 0.8802(2) 0.180(4) Uani 1 2 d SD . .
C1 C 0.8147(3) 0.5455(2) 0.8695(4) 0.288(14) Uani 1 1 d D . .
C2 C 0.7969(3) 0.5688(3) 0.8871(3) 0.175(4) Uani 1 1 d D . .
C3 C 0.7693(2) 0.5831(3) 0.8777(3) 0.179(4) Uani 1 1 d D . .
H3 H 0.7602 0.5754 0.8585 0.215 Uiso 1 1 calc R . .
C4 C 0.7533(4) 0.6071(4) 0.8929(4) 0.192(6) Uani 1 2 d SD . .
C5 C 0.8110(6) 0.5848(3) 0.9152(3) 0.237(9) Uani 1 2 d SD . .
H5 H 0.8302 0.5764 0.9236 0.284 Uiso 1 2 calc SR . .
C6 C 0.7053(4) 0.6447(5) 0.8872(6) 0.265(14) Uiso 0.50 1 d PD . .
C7 C 0.6776(3) 0.6548(2) 0.8691(3) 0.242(7) Uani 1 1 d D . .
O1W O 0.7828(5) 0.5000 0.7828(5) 0.322(11) Uiso 1 4 d S . .
O2W O 0.9014(3) 0.5000 0.9014(3) 0.212(6) Uiso 1 4 d S . .

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
Zn1 0.1513(14) 0.1683(17) 0.1513(14) 0.000 -0.1136(14) 0.000
Zn2 0.1455(13) 0.1375(14) 0.1455(13) 0.000 -0.1120(13) 0.000
O1 0.176(6) 0.095(4) 0.326(11) -0.003(5) -0.015(6) 0.031(4)
O2 0.251(8) 0.135(5) 0.245(8) 0.004(5) -0.069(6) 0.075(5)
N1 0.173(11) 0.183(7) 0.183(7) -0.010(8) -0.030(6) 0.030(6)
C1 0.38(3) 0.050(5) 0.43(3) -0.020(9) 0.22(3) 0.009(8)
C2 0.178(9) 0.180(10) 0.168(9) 0.046(8) -0.035(7) 0.020(8)
C3 0.150(8) 0.192(10) 0.194(11) 0.034(8) 0.011(7) 0.008(8)
C4 0.194(16) 0.192(10) 0.192(10) -0.054(13) -0.014(10) 0.014(10)
C5 0.31(3) 0.203(12) 0.203(12) 0.073(16) 0.009(10) -0.009(10)
C7 0.234(12) 0.274(15) 0.219(12) 0.003(10) -0.065(10) 0.053(11)

_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
Zn1 O1 1.935(8) 99_565 ?
Zn1 O1 1.935(8) 120 ?
Zn1 O1 1.935(8) . ?
Zn1 O1 1.935(8) 22_565 ?
Zn1 O1W 2.07(3) . ?
Zn1 Zn2 3.0181(16) . ?
Zn2 O2 1.925(8) 22_565 ?
Zn2 O2 1.925(8) 99_565 ?
Zn2 O2 1.925(8) . ?
Zn2 O2 1.925(8) 120 ?
Zn2 O2W 1.953(17) . ?
O1 C1 1.248(14) . ?
O2 C1 1.347(14) . ?
O3 C6 1.260(18) . ?
N1 C6 1.347(18) 138_566 ?
N1 C6 1.347(18) . ?
N1 C4 1.432(15) . ?
C1 C2 1.436(17) . ?
C2 C3 1.361(11) . ?
C2 C5 1.481(11) . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C3 1.372(11) 138_566 ?
C5 C2 1.481(11) 138_566 ?
C5 H5 0.9500 . ?
C6 C7 1.456(17) . ?
C6 C6 1.90(5) 138_566 ?
C7 C7 1.354(15) 110 ?
C7 C7 1.418(15) 138_566 ?

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
O1 Zn1 O1 157.4(5) 99_565 120 ?
O1 Zn1 O1 87.2(5) 99_565 . ?
O1 Zn1 O1 88.4(5) 120 . ?
O1 Zn1 O1 88.4(5) 99_565 22_565 ?
O1 Zn1 O1 87.2(5) 120 22_565 ?
O1 Zn1 O1 157.4(5) . 22_565 ?
O1 Zn1 O1W 101.3(2) 99_565 . ?
O1 Zn1 O1W 101.3(2) 120 . ?
O1 Zn1 O1W 101.3(2) . . ?
O1 Zn1 O1W 101.3(2) 22_565 . ?
O1 Zn1 Zn2 78.7(2) 99_565 . ?
O1 Zn1 Zn2 78.7(2) 120 . ?
O1 Zn1 Zn2 78.7(2) . . ?
O1 Zn1 Zn2 78.7(2) 22_565 . ?
O1W Zn1 Zn2 180.00(5) . . ?
O2 Zn2 O2 86.1(6) 22_565 99_565 ?
O2 Zn2 O2 157.1(5) 22_565 . ?
O2 Zn2 O2 89.4(6) 99_565 . ?
O2 Zn2 O2 89.4(6) 22_565 120 ?
O2 Zn2 O2 157.1(5) 99_565 120 ?
O2 Zn2 O2 86.1(6) . 120 ?
O2 Zn2 O2W 101.4(2) 22_565 . ?
O2 Zn2 O2W 101.4(2) 99_565 . ?
O2 Zn2 O2W 101.4(2) . . ?
O2 Zn2 O2W 101.4(2) 120 . ?
O2 Zn2 Zn1 78.6(2) 22_565 . ?
O2 Zn2 Zn1 78.6(2) 99_565 . ?
O2 Zn2 Zn1 78.6(2) . . ?
O2 Zn2 Zn1 78.6(2) 120 . ?
O2W Zn2 Zn1 180.00(5) . . ?
C1 O1 Zn1 130.0(8) . . ?
C1 O2 Zn2 128.7(8) . . ?
C6 N1 C6 89(2) 138_566 . ?
C6 N1 C4 135.3(12) 138_566 . ?
C6 N1 C4 135.3(12) . . ?
O1 C1 O2 120.8(9) . . ?
O1 C1 C2 118.4(13) . . ?
O2 C1 C2 117.2(13) . . ?
C3 C2 C1 126.5(12) . . ?
C3 C2 C5 111.7(16) . . ?
C1 C2 C5 120.8(13) . . ?
C2 C3 C4 127.5(15) . . ?
C2 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
C3 C4 C3 116.2(17) 138_566 . ?
C3 C4 N1 121.3(9) 138_566 . ?
C3 C4 N1 121.3(9) . . ?
C2 C5 C2 124(2) 138_566 . ?
C2 C5 H5 117.9 138_566 . ?
C2 C5 H5 117.9 . . ?
O3 C6 N1 107(3) . . ?
O3 C6 C7 127(3) . . ?
N1 C6 C7 126(2) . . ?
O3 C6 C6 151(2) . 138_566 ?
N1 C6 C6 45.3(12) . 138_566 ?
C7 C6 C6 80.6(11) . 138_566 ?
C7 C7 C7 120.000(5) 110 138_566 ?
C7 C7 C6 140.5(11) 110 . ?
C7 C7 C6 99.4(11) 138_566 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.090