#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201969.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_7201969
loop_
_publ_author_name
'Kim, Hyunuk'
'Park, Gyungse'
'Kim, Kimoon'
_publ_section_title
;
 Two-dimensional metal--organic network with an unusual 36 topology and
 a cubic close packing pattern
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              954
_journal_paper_doi               10.1039/b801536h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'Zn3 C48 H30 O12 ,C6 H14 N2 O2'
_chemical_formula_sum            'C54 H44 N2 O14 Zn3'
_chemical_formula_weight         1141.02
_chemical_name_common            'Zinc(ii) stilbenedicarboxyl dimethylamide'
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.1610(12)
_cell_length_b                   16.1610(12)
_cell_length_c                   16.590(2)
_cell_measurement_reflns_used    6422
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     3752.4(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6422
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                1680
_reflns_number_total             2004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801536h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7201969
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'
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_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'
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) . . ?
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) . ?
