#Electronic Supplementary Material for CrystEngComm
#This Journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Gyungse Park'
_publ_contact_author_email       PARKG@KUNSAN.AC.KR

_publ_section_title              
;
Two-dimensional metal-organic frameworks with an
unusual 36 topology and cubic close packing pattern
;
loop_
_publ_author_name
'Gyungse Park.'
'Hyunuk Kim.'
'Kimoon Kim.'

# Attachment 'B801536H-revised-cif.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 650182'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Zinc(ii) stilbenedicarboxyl dimethylamide'
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn3 C48 H30 O12 ,C6 H14 N2 O2'
_chemical_formula_sum            'C54 H44 N2 O14 Zn3'
_chemical_formula_weight         1141.02

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           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.1610(12)
_cell_length_b                   16.1610(12)
_cell_length_c                   16.590(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3752.4(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    6422
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6422
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         28.27
_reflns_number_total             2004
_reflns_number_gt                1680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Coordinated DMF lying on a crystallographic three-fold axis are
disordered over three sites. Thermal motion of solvent molecules
are restrained by ISOR, DELU and SIMU. DFIX restraints were also
used for resonable bond distances of disordered coordinated DMF.
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2004
_refine_ls_number_parameters     140
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 1.0000 0.0218(2) Uani 1 6 d S . .
Zn2 Zn 0.0000 0.0000 1.21127(3) 0.0311(2) Uani 1 3 d S . .
O2 O -0.11583(13) -0.12052(13) 1.18934(11) 0.0365(4) Uani 1 1 d . A .
O1 O -0.12226(12) -0.05726(12) 1.07138(10) 0.0317(4) Uani 1 1 d . A .
C1 C -0.15311(17) -0.12614(18) 1.12013(15) 0.0310(5) Uani 1 1 d . . .
C2 C -0.2369(2) -0.21869(19) 1.09795(17) 0.0386(6) Uani 1 1 d . A .
C3 C -0.2977(3) -0.2243(2) 1.0367(2) 0.0639(11) Uani 1 1 d . . .
H3 H -0.2863 -0.1680 1.0090 0.077 Uiso 1 1 calc R A .
C4 C -0.3747(3) -0.3114(3) 1.0157(3) 0.0802(16) Uani 1 1 d . A .
H4 H -0.4175 -0.3140 0.9752 0.096 Uiso 1 1 calc R . .
C5 C -0.3913(3) -0.3966(2) 1.0530(2) 0.0626(10) Uani 1 1 d . . .
C6 C -0.4687(3) -0.4909(2) 1.0291(3) 0.0726(13) Uani 1 1 d . . .
H6 H -0.476(3) -0.551(3) 1.057(2) 0.060(11) Uiso 1 1 d . . .
C7 C -0.3302(3) -0.3903(2) 1.1142(2) 0.0610(10) Uani 1 1 d . A .
H7 H -0.3401 -0.4467 1.1406 0.073 Uiso 1 1 calc R . .
C8 C -0.2549(2) -0.3026(2) 1.1373(2) 0.0492(8) Uani 1 1 d . . .
H8 H -0.2148 -0.2993 1.1805 0.059 Uiso 1 1 calc R A .
O1S O 0.0000 0.0000 1.3311(3) 0.122(2) Uani 1 3 d SU A 1
N1S N -0.1022(12) -0.0879(12) 1.4444(7) 0.126(3) Uani 0.33 1 d PDU A 1
C1S C -0.0573(14) -0.0741(14) 1.3748(8) 0.130(4) Uani 0.33 1 d PDU A 1
H1S H -0.0697 -0.1325 1.3506 0.156 Uiso 0.33 1 calc PR A 1
C2S C -0.1419(17) -0.0279(14) 1.4650(11) 0.131(3) Uani 0.33 1 d PDU A 1
H2S1 H -0.1727 -0.0465 1.5180 0.197 Uiso 0.33 1 calc PR A 1
H2S2 H -0.1893 -0.0355 1.4244 0.197 Uiso 0.33 1 calc PR A 1
H2S3 H -0.0907 0.0390 1.4666 0.197 Uiso 0.33 1 calc PR A 1
C3S C -0.1245(16) -0.1690(13) 1.4943(9) 0.131(4) Uani 0.33 1 d PDU A 1
H3S1 H -0.1571 -0.1664 1.5432 0.196 Uiso 0.33 1 calc PR A 1
H3S2 H -0.0653 -0.1681 1.5091 0.196 Uiso 0.33 1 calc PR A 1
H3S3 H -0.1662 -0.2279 1.4646 0.196 Uiso 0.33 1 calc PR A 1

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 0.0219(3) 0.0219(3) 0.0216(3) 0.000 0.000 0.01093(13)
Zn2 0.0335(3) 0.0335(3) 0.0263(3) 0.000 0.000 0.01675(13)
O2 0.0330(9) 0.0355(10) 0.0337(9) 0.0037(7) 0.0043(7) 0.0116(8)
O1 0.0284(9) 0.0277(8) 0.0378(9) 0.0051(7) 0.0083(7) 0.0131(7)
C1 0.0274(11) 0.0321(12) 0.0337(12) 0.0018(9) 0.0078(9) 0.0152(10)
C2 0.0361(13) 0.0325(13) 0.0376(13) 0.0045(11) 0.0018(10) 0.0099(11)
C3 0.061(2) 0.0362(16) 0.064(2) 0.0214(15) -0.0192(16) 0.0008(15)
C4 0.075(3) 0.0438(19) 0.080(3) 0.0226(18) -0.042(2) -0.0020(18)
C5 0.060(2) 0.0352(16) 0.062(2) 0.0132(15) -0.0186(17) 0.0010(14)
C6 0.072(2) 0.0325(16) 0.075(2) 0.0194(16) -0.0290(19) -0.0022(15)
C7 0.058(2) 0.0307(15) 0.072(2) 0.0137(14) -0.0195(18) 0.0058(14)
C8 0.0474(17) 0.0351(15) 0.0540(17) 0.0077(13) -0.0105(14) 0.0124(13)
O1S 0.172(4) 0.172(4) 0.023(2) 0.000 0.000 0.0859(19)
N1S 0.132(6) 0.138(6) 0.067(4) 0.000(4) 0.004(3) 0.037(4)
C1S 0.150(7) 0.153(7) 0.053(4) -0.005(4) -0.007(4) 0.050(6)
C2S 0.129(6) 0.145(6) 0.082(5) 0.000(5) 0.002(5) 0.040(5)
C3S 0.138(7) 0.136(6) 0.073(5) 0.001(4) 0.001(5) 0.035(5)

_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 2.0819(16) 3 ?
Zn1 O1 2.0819(16) 12_557 ?
Zn1 O1 2.0819(16) 10_557 ?
Zn1 O1 2.0819(16) 2 ?
Zn1 O1 2.0819(16) . ?
Zn1 O1 2.0819(16) 11_557 ?
Zn2 O2 1.9453(18) . ?
Zn2 O2 1.9453(18) 2 ?
Zn2 O2 1.9453(18) 3 ?
Zn2 O1S 1.988(5) . ?
O2 C1 1.279(3) . ?
O1 C1 1.260(3) . ?
C1 C2 1.477(4) . ?
C2 C3 1.385(4) . ?
C2 C8 1.398(4) . ?
C3 C4 1.378(5) . ?
C4 C5 1.408(5) . ?
C5 C7 1.384(5) . ?
C5 C6 1.463(4) . ?
C6 C6 1.321(7) 10_447 ?
C7 C8 1.383(4) . ?
O1S C1S 1.307(16) . ?
N1S C1S 1.321(9) . ?
N1S C3S 1.436(9) . ?
N1S C2S 1.447(9) . ?

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 180.00(8) 3 12_557 ?
O1 Zn1 O1 89.16(7) 3 10_557 ?
O1 Zn1 O1 90.84(7) 12_557 10_557 ?
O1 Zn1 O1 90.84(7) 3 2 ?
O1 Zn1 O1 89.16(7) 12_557 2 ?
O1 Zn1 O1 89.16(7) 10_557 2 ?
O1 Zn1 O1 90.84(7) 3 . ?
O1 Zn1 O1 89.16(7) 12_557 . ?
O1 Zn1 O1 180.00(8) 10_557 . ?
O1 Zn1 O1 90.84(7) 2 . ?
O1 Zn1 O1 89.16(7) 3 11_557 ?
O1 Zn1 O1 90.84(7) 12_557 11_557 ?
O1 Zn1 O1 90.84(7) 10_557 11_557 ?
O1 Zn1 O1 180.00(7) 2 11_557 ?
O1 Zn1 O1 89.16(7) . 11_557 ?
O2 Zn2 O2 116.59(3) . 2 ?
O2 Zn2 O2 116.59(3) . 3 ?
O2 Zn2 O2 116.59(3) 2 3 ?
O2 Zn2 O1S 100.78(5) . . ?
O2 Zn2 O1S 100.78(5) 2 . ?
O2 Zn2 O1S 100.78(5) 3 . ?
C1 O2 Zn2 114.99(16) . . ?
C1 O1 Zn1 128.77(16) . . ?
O1 C1 O2 123.3(2) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C8 118.9(3) . . ?
C3 C2 C1 120.7(2) . . ?
C8 C2 C1 120.4(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 121.4(3) . . ?
C7 C5 C4 118.1(3) . . ?
C7 C5 C6 118.8(3) . . ?
C4 C5 C6 123.1(3) . . ?
C6 C6 C5 126.2(4) 10_447 . ?
C8 C7 C5 120.6(3) . . ?
C7 C8 C2 120.9(3) . . ?
C1S O1S Zn2 123.7(8) . . ?
C1S N1S C3S 121.6(9) . . ?
C1S N1S C2S 118.9(9) . . ?
C3S N1S C2S 118.9(8) . . ?
O1S C1S N1S 135.8(15) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.108


