#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108323.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_7108323
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         'C156 H162 Cu3 N14 O86 Zn15'
_chemical_formula_sum            'C156 H162 Cu3 N14 O86 Zn15'
_chemical_formula_weight         4780.54
_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            2
_cell_length_a                   23.3483(2)
_cell_length_b                   23.3483(2)
_cell_length_c                   23.3483(2)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6593
_cell_measurement_theta_min      2.7532
_cell_volume                     12728.16(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5422
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_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    1.687
_exptl_absorpt_correction_T_max  0.6228
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3754
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2848
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35024f.txt
_cod_data_source_block           2
_cod_original_cell_volume        12728.17(19)
_cod_original_sg_symbol_H-M      I23
_cod_database_code               7108323
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
Cu1 Cu 0.5000 1.0000 0.93843(4) 0.0326(2) Uani 0.50 2 d SP
Zn1 Zn 0.5000 1.0000 0.93843(4) 0.0326(2) Uani 0.50 2 d SP
Zn2 Zn 0.70604(3) 0.81759(3) 0.76031(3) 0.0461(2) Uani 1 1 d .
O1 O 0.56290(18) 0.94596(18) 0.95175(17) 0.0529(11) Uani 1 1 d .
O2 O 0.5563(2) 0.93479(18) 1.04596(17) 0.0531(11) Uani 1 1 d .
O3 O 0.6956(2) 0.83064(18) 0.84180(17) 0.0590(12) Uani 1 1 d .
O4 O 0.7394(2) 0.75647(19) 0.88191(17) 0.0568(12) Uani 1 1 d .
O5 O 0.7286(3) 0.7345(3) 1.0942(2) 0.117(3) Uani 1 1 d .
O6 O 0.6661(2) 0.7858(2) 1.1402(2) 0.0700(14) Uani 1 1 d .
O7 O 0.5000 1.0000 0.8517(2) 0.076(2) Uani 1 2 d S
O8 O 0.74587(18) 0.74587(18) 0.74587(18) 0.0432(16) Uani 1 3 d S
C1 C 0.6206(2) 0.8765(2) 0.9959(3) 0.0408(13) Uani 1 1 d .
C2 C 0.6455(2) 0.8612(2) 0.9436(3) 0.0410(14) Uani 1 1 d .
H2A H 0.6346 0.8802 0.9103 0.049 Uiso 1 1 calc R
C3 C 0.6860(2) 0.8182(2) 0.9407(2) 0.0384(12) Uani 1 1 d .
C4 C 0.7014(2) 0.7903(2) 0.9899(2) 0.0496(15) Uani 1 1 d .
H4A H 0.7290 0.7617 0.9883 0.060 Uiso 1 1 calc R
C5 C 0.6765(3) 0.8039(3) 1.0426(2) 0.0483(15) Uani 1 1 d .
C6 C 0.6362(3) 0.8463(3) 1.0444(3) 0.0503(16) Uani 1 1 d .
H6A H 0.6188 0.8551 1.0791 0.060 Uiso 1 1 calc R
C7 C 0.5767(2) 0.9232(2) 0.9984(3) 0.0404(12) Uani 1 1 d .
C8 C 0.7081(2) 0.8004(2) 0.8828(2) 0.0399(13) Uani 1 1 d .
C9 C 0.6942(3) 0.7724(3) 1.0949(3) 0.064(2) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 161.7(2) . 2_675
O1 Cu1 O7 99.13(12) . .
O1 Cu1 O7 99.13(12) 2_675 .
O1 Cu1 O2 88.23(18) . 4_577
O1 Cu1 O2 88.53(18) 2_675 4_577
O7 Cu1 O2 100.27(12) . 4_577
O1 Cu1 O2 88.53(18) . 3_657
O1 Cu1 O2 88.23(18) 2_675 3_657
O7 Cu1 O2 100.27(12) . 3_657
O2 Cu1 O2 159.5(2) 4_577 3_657
O1 Cu1 Zn1 80.87(12) . 3_657
O1 Cu1 Zn1 80.87(12) 2_675 3_657
O7 Cu1 Zn1 180.000(1) . 3_657
O2 Cu1 Zn1 79.73(12) 4_577 3_657
O2 Cu1 Zn1 79.73(12) 3_657 3_657
O1 Cu1 Cu1 80.87(12) . 3_657
O1 Cu1 Cu1 80.87(12) 2_675 3_657
O7 Cu1 Cu1 180.000(1) . 3_657
O2 Cu1 Cu1 79.73(12) 4_577 3_657
O2 Cu1 Cu1 79.73(12) 3_657 3_657
Zn1 Cu1 Cu1 0.0 3_657 3_657
O6 Zn2 O3 114.7(2) 18_466 .
O6 Zn2 O8 117.2(3) 18_466 .
O3 Zn2 O8 111.42(16) . .
O6 Zn2 O4 100.9(2) 18_466 9
O3 Zn2 O4 101.47(19) . 9
O8 Zn2 O4 109.12(17) . 9
C7 O1 Cu1 127.0(3) . .
C7 O2 Zn1 124.7(4) . 3_657
C7 O2 Cu1 124.7(4) . 3_657
Zn1 O2 Cu1 0.00(5) 3_657 3_657
C8 O3 Zn2 130.2(4) . .
C8 O4 Zn2 130.0(4) . 5
C9 O6 Zn2 115.0(4) . 24_665
Zn2 O8 Zn2 110.19(19) 5 9
Zn2 O8 Zn2 110.19(19) 5 .
Zn2 O8 Zn2 110.19(19) 9 .
C6 C1 C2 118.4(5) . .
C6 C1 C7 121.2(6) . .
C2 C1 C7 120.4(5) . .
C3 C2 C1 120.9(5) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C4 C3 C2 118.9(5) . .
C4 C3 C8 122.3(5) . .
C2 C3 C8 118.6(5) . .
C3 C4 C5 121.5(5) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C6 C5 C4 118.5(5) . .
C6 C5 C9 121.8(5) . .
C4 C5 C9 119.7(5) . .
C5 C6 C1 121.7(5) . .
C5 C6 H6A 119.1 . .
C1 C6 H6A 119.1 . .
O2 C7 O1 126.0(5) . .
O2 C7 C1 117.2(5) . .
O1 C7 C1 116.7(5) . .
O3 C8 O4 126.5(5) . .
O3 C8 C3 117.5(5) . .
O4 C8 C3 116.0(5) . .
O5 C9 O6 122.4(6) . .
O5 C9 C5 123.0(6) . .
O6 C9 C5 114.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.961(4) .
Cu1 O1 1.961(4) 2_675
Cu1 O7 2.026(6) .
Cu1 O2 2.045(4) 4_577
Cu1 O2 2.045(4) 3_657
Cu1 Zn1 2.8753(16) 3_657
Cu1 Cu1 2.8753(16) 3_657
Zn2 O6 1.916(4) 18_466
Zn2 O3 1.942(4) .
Zn2 O8 1.945(2) .
Zn2 O4 1.970(4) 9
O1 C7 1.254(7) .
O2 C7 1.237(7) .
O2 Zn1 2.045(4) 3_657
O2 Cu1 2.045(4) 3_657
O3 C8 1.224(7) .
O4 C8 1.260(7) .
O4 Zn2 1.970(4) 5
O5 C9 1.195(8) .
O6 C9 1.282(8) .
O6 Zn2 1.916(4) 24_665
O8 Zn2 1.945(2) 5
O8 Zn2 1.945(2) 9
C1 C6 1.383(8) .
C1 C2 1.398(8) .
C1 C7 1.498(7) .
C2 C3 1.382(7) .
C2 H2A 0.9300 .
C3 C4 1.369(8) .
C3 C8 1.505(8) .
C4 C5 1.398(8) .
C4 H4A 0.9300 .
C5 C6 1.367(8) .
C5 C9 1.484(8) .
C6 H6A 0.9300 .
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 -0.020 -0.004 -0.001 7976.4 982.0
