#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108322.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_7108322
loop_
_publ_author_name
'Hui Yang'
'Fei Wang'
'Yao Kang'
'Jian Zhang'
_publ_section_title
;
 Chiral assembly of dodecahedral cavities into porous metal-organic
 frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              9424
_journal_paper_doi               10.1039/c2cc35024f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C79 H79 N9 O42 Zn9'
_chemical_formula_sum            'C79 H79 N9 O42 Zn9'
_chemical_formula_weight         2415.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3024(2)
_cell_length_b                   23.3024(2)
_cell_length_c                   23.3024(2)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9115
_cell_measurement_theta_min      2.7586
_cell_volume                     12653.25(19)
_computing_cell_refinement       'SMART and SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5486
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.6234
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1437P)²+5.6095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                2900
_reflns_number_total             3492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35024f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      I23
_cod_database_code               7108322
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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
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
Zn1 Zn 0.0000 0.5000 0.06322(4) 0.0281(3) Uani 1 2 d S
Zn2 Zn 0.17884(6) 0.29240(5) 0.23701(5) 0.0589(4) Uani 1 1 d .
O1 O 0.0544(3) 0.4359(3) 0.0466(3) 0.0522(16) Uani 1 1 d .
O2 O 0.0649(3) 0.4421(3) -0.0479(2) 0.0491(15) Uani 1 1 d .
O3 O 0.1690(3) 0.3044(3) 0.1555(3) 0.066(2) Uani 1 1 d .
O4 O 0.2429(3) 0.2580(4) 0.1148(3) 0.072(2) Uani 1 1 d .
O5 O 0.2625(5) 0.2665(5) -0.0986(5) 0.116(4) Uani 1 1 d .
O6 O 0.2131(3) 0.3321(4) -0.1438(3) 0.066(2) Uani 1 1 d .
O7 O 0.0000 0.5000 0.1468(3) 0.0386(16) Uiso 1 2 d S
O8 O 0.2511(3) 0.2511(3) 0.2511(3) 0.044(2) Uani 1 3 d S
C1 C 0.1222(3) 0.3771(3) 0.0015(5) 0.0421(18) Uani 1 1 d .
C2 C 0.1372(4) 0.3523(4) 0.0532(4) 0.043(2) Uani 1 1 d .
H2A H 0.1182 0.3629 0.0867 0.052 Uiso 1 1 calc R
C3 C 0.1810(4) 0.3113(4) 0.0551(4) 0.045(2) Uani 1 1 d .
C4 C 0.2080(4) 0.2931(4) 0.0076(4) 0.054(2) Uani 1 1 d .
H4A H 0.2352 0.2639 0.0094 0.065 Uiso 1 1 calc R
C5 C 0.1939(4) 0.3197(4) -0.0461(4) 0.050(2) Uani 1 1 d .
C6 C 0.1504(4) 0.3601(4) -0.0489(4) 0.050(2) Uani 1 1 d .
H6A H 0.1399 0.3758 -0.0841 0.060 Uiso 1 1 calc R
C7 C 0.0763(3) 0.4218(3) -0.0019(5) 0.0395(18) Uani 1 1 d .
C8 C 0.1981(4) 0.2894(4) 0.1153(4) 0.051(2) Uani 1 1 d .
C9 C 0.2249(5) 0.3015(5) -0.1001(5) 0.064(3) Uani 1 1 d .
C10 C 0.0090(6) 0.5344(8) 0.1780(8) 0.059(5) Uiso 0.50 1 d PD
C11 C 0.0795(11) 0.6174(9) 0.2072(16) 0.122(11) Uiso 0.50 1 d PD
C12 C 0.0228(13) 0.6468(15) 0.1996(16) 0.144(14) Uiso 0.50 1 d PD
C13 C -0.0238(11) 0.6244(11) 0.2379(12) 0.111(10) Uiso 0.50 1 d PD
C14 C 0.1105(11) 0.5143(11) 0.1717(12) 0.095(9) Uiso 0.50 1 d PD
C15 C -0.0934(9) 0.5501(11) 0.1835(11) 0.083(7) Uiso 0.50 1 d PD
N1 N 0.0665(7) 0.5559(8) 0.1930(9) 0.077(5) Uiso 0.50 1 d PD
N2 N -0.0359(7) 0.5729(8) 0.2010(10) 0.089(6) Uiso 0.50 1 d PD
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'
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'
N N 0.0061 0.0033 '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
O7 Zn1 O1 101.16(17) . .
O7 Zn1 O1 101.16(17) . 2_565
O1 Zn1 O1 157.7(3) . 2_565
O7 Zn1 O2 99.97(16) . 3
O1 Zn1 O2 86.7(3) . 3
O1 Zn1 O2 89.4(3) 2_565 3
O7 Zn1 O2 99.97(16) . 4_565
O1 Zn1 O2 89.4(3) . 4_565
O1 Zn1 O2 86.7(3) 2_565 4_565
O2 Zn1 O2 160.1(3) 3 4_565
O7 Zn1 Zn1 180.0 . 3
O1 Zn1 Zn1 78.84(17) . 3
O1 Zn1 Zn1 78.84(17) 2_565 3
O2 Zn1 Zn1 80.03(16) 3 3
O2 Zn1 Zn1 80.03(16) 4_565 3
O6 Zn2 O3 118.1(3) 22 .
O6 Zn2 O4 101.9(4) 22 5
O3 Zn2 O4 104.0(4) . 5
O6 Zn2 O8 113.2(4) 22 .
O3 Zn2 O8 109.6(3) . .
O4 Zn2 O8 109.0(3) 5 .
C7 O1 Zn1 127.9(5) . .
C7 O2 Zn1 125.1(5) . 3
C8 O3 Zn2 130.9(6) . .
C8 O4 Zn2 128.4(7) . 9
C9 O6 Zn2 114.7(6) . 19_554
C10 O7 C10 97(2) . 2_565
C10 O7 Zn1 131.3(11) . .
C10 O7 Zn1 131.3(11) 2_565 .
Zn2 O8 Zn2 110.9(3) 9 5
Zn2 O8 Zn2 110.9(3) 9 .
Zn2 O8 Zn2 110.9(3) 5 .
C2 C1 C6 119.6(7) . .
C2 C1 C7 121.1(9) . .
C6 C1 C7 119.3(9) . .
C1 C2 C3 119.8(8) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 122.2(8) . .
C4 C3 C8 121.6(8) . .
C2 C3 C8 116.2(8) . .
C3 C4 C5 118.3(7) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
C6 C5 C4 120.3(8) . .
C6 C5 C9 120.1(9) . .
C4 C5 C9 119.6(8) . .
C5 C6 C1 119.7(8) . .
C5 C6 H6A 120.2 . .
C1 C6 H6A 120.2 . .
O2 C7 O1 126.7(7) . .
O2 C7 C1 118.6(9) . .
O1 C7 C1 114.7(8) . .
O3 C8 O4 129.2(9) . .
O3 C8 C3 117.7(8) . .
O4 C8 C3 113.1(9) . .
O5 C9 O6 124.2(10) . .
O5 C9 C5 121.2(11) . .
O6 C9 C5 113.8(9) . .
O7 C10 N1 125.3(15) . .
O7 C10 N2 123.1(15) . .
N1 C10 N2 110.5(15) . .
O7 C10 C10 41.3(11) . 2_565
N1 C10 C10 124.1(16) . 2_565
N2 C10 C10 114.1(16) . 2_565
C12 C11 N1 103(2) . .
C11 C12 C13 114.1(15) . .
C12 C13 N2 94(2) . .
N1 C14 C15 113(2) . 2_565
N2 C15 C14 128(2) . 2_565
C10 N1 C14 108.9(17) . .
C10 N1 C11 124.1(17) . .
C14 N1 C11 123.6(19) . .
C10 N2 C15 108.5(17) . .
C10 N2 C13 123.9(18) . .
C15 N2 C13 127.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.947(7) .
Zn1 O1 1.998(6) .
Zn1 O1 1.998(6) 2_565
Zn1 O2 2.057(6) 3
Zn1 O2 2.057(6) 4_565
Zn1 Zn1 2.947(2) 3
Zn2 O6 1.905(7) 22
Zn2 O3 1.934(7) .
Zn2 O4 1.948(7) 5
Zn2 O8 1.967(4) .
O1 C7 1.283(11) .
O2 C7 1.203(11) .
O2 Zn1 2.057(6) 3
O3 C8 1.207(12) .
O4 C8 1.276(12) .
O4 Zn2 1.948(7) 9
O5 C9 1.197(14) .
O6 C9 1.274(14) .
O6 Zn2 1.905(7) 19_554
O7 C10 1.102(18) .
O7 C10 1.102(18) 2_565
O8 Zn2 1.967(4) 9
O8 Zn2 1.967(4) 5
C1 C2 1.383(14) .
C1 C6 1.403(14) .
C1 C7 1.495(10) .
C2 C3 1.400(12) .
C2 H2A 0.9300 .
C3 C4 1.343(12) .
C3 C8 1.544(13) .
C4 C5 1.435(13) .
C4 H4A 0.9300 .
C5 C6 1.383(13) .
C5 C9 1.512(13) .
C6 H6A 0.9300 .
C10 N1 1.472(10) .
C10 N2 1.480(10) .
C10 C10 1.66(4) 2_565
C11 C12 1.498(10) .
C11 N1 1.501(10) .
C12 C13 1.499(10) .
C13 N2 1.502(10) .
C14 N1 1.497(10) .
C14 C15 1.58(4) 2_565
C15 N2 1.497(10) .
C15 C14 1.58(4) 2_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 2059.7 51.9
2 0.000 0.184 0.500 24.8 -1.4
3 0.000 0.500 0.316 24.8 -1.3
4 0.000 0.500 0.684 24.8 -1.3
5 0.000 0.816 0.500 24.8 -1.4
6 0.500 0.500 0.500 2059.7 51.9
7 0.184 0.500 0.000 24.8 -1.5
8 0.316 0.000 0.500 24.8 -1.5
9 0.500 0.316 0.000 24.8 -1.4
10 0.500 0.684 0.000 24.8 -1.4
11 0.500 0.000 0.184 24.8 -1.3
12 0.500 0.000 0.816 24.8 -1.3
13 0.684 0.000 0.500 24.8 -1.5
14 0.816 0.500 0.000 24.8 -1.5
