#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301547.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_4301547
loop_
_publ_author_name
'Hyungphil Chun'
'Heejin Jung'
'Jinwoo Seo'
_publ_contact_author
;
 Prof. Dr. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-3 dong, Ansan 426-791
 Republic of Korea
;
_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
Isoreticular Metal-Organic Polyhedral Networks Based on 5-Connecting
Paddlewheel Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2043
_journal_page_last               2047
_journal_paper_doi               10.1021/ic801784j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[Zn4(ip)4(dabco)(OH2)2]'
_chemical_formula_sum            'C38 H32 N2 O18 Zn4'
_chemical_formula_weight         1066.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            24
_cell_length_a                   39.931(4)
_cell_length_b                   39.931(4)
_cell_length_c                   39.931(4)
_cell_measurement_temperature    173(2)
_cell_volume                     63669(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            77863
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.6070
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut tetrahedral'
_exptl_crystal_F_000             12912
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0618
_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)+(0.1036P)²+147.8922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2379
_reflns_number_total             2695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801784j_si_002_2.cif
_cod_data_source_block           ZID
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_cell_volume        63671(10)
_cod_database_code               4301547
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'
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 -0.139214(11) 0.139214(11) 0.5000 0.0440(3) Uani 1 4 d S . .
Zn2 Zn -0.191255(10) 0.191255(10) 0.5000 0.0433(3) Uani 1 4 d S . .
N1 N -0.22759(7) 0.22759(7) 0.5000 0.0315(10) Uani 1 4 d S . .
O1 O -0.17075(7) 0.12111(6) 0.53547(6) 0.0633(7) Uani 1 1 d . . .
O2 O -0.20972(9) 0.16066(8) 0.46478(9) 0.1061(13) Uani 1 1 d . . .
C1 C -0.19718(11) 0.13442(9) 0.54643(10) 0.0652(10) Uani 1 1 d . . .
C2 C -0.21431(12) 0.11715(10) 0.57456(11) 0.0768(13) Uani 1 1 d . . .
C3 C -0.19979(14) 0.09005(10) 0.59005(10) 0.0606(13) Uani 1 2 d S . .
H3 H -0.1791 0.0818 0.5818 0.073 Uiso 1 2 calc SR . .
C4A C -0.2414(5) 0.1323(5) 0.5916(5) 0.091(6) Uani 0.50 1 d PU . 1
H4A H -0.2507 0.1522 0.5824 0.109 Uiso 0.50 1 calc PR . 1
C5A C -0.2548(6) 0.1201(4) 0.6201(4) 0.098(6) Uani 0.50 2 d SPU . 1
H5A H -0.2728 0.1311 0.6311 0.117 Uiso 0.50 2 calc SPR . 1
C4B C -0.2497(7) 0.1237(7) 0.5806(6) 0.112(8) Uani 0.50 1 d PU . 2
H4B H -0.2619 0.1391 0.5674 0.135 Uiso 0.50 1 calc PR . 2
C5B C -0.2644(7) 0.1064(4) 0.6064(4) 0.116(8) Uani 0.50 2 d SPU . 2
H5B H -0.2865 0.1127 0.6127 0.139 Uiso 0.50 2 calc SPR . 2
C1N C -0.2242(2) 0.2480(2) 0.47008(19) 0.088(3) Uani 0.50 1 d PU . .
H1N1 H -0.2266 0.2337 0.4499 0.105 Uiso 0.50 1 calc PR . .
H1N2 H -0.2018 0.2585 0.4696 0.105 Uiso 0.50 1 calc PR . .
C2N C -0.2129(2) 0.2622(2) 0.5000 0.091(4) Uani 0.50 2 d SPU . .
H2N1 H -0.1986 0.2650 0.5200 0.109 Uiso 0.25 1 calc PR . .
H2N2 H -0.1986 0.2650 0.4800 0.109 Uiso 0.25 1 calc PR . .
O1W O -0.1024(2) 0.1024(2) 0.5000 0.170(4) Uani 1 4 d SR . .
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 87.41(15) 109 . ?
O1 Zn1 O1 88.59(15) 109 14_556 ?
O1 Zn1 O1 158.45(13) . 14_556 ?
O1 Zn1 O1 158.44(13) 109 98_556 ?
O1 Zn1 O1 88.59(15) . 98_556 ?
O1 Zn1 O1 87.40(15) 14_556 98_556 ?
O1 Zn1 O1W 100.8(2) 109 . ?
O1 Zn1 O1W 100.8(2) . . ?
O1 Zn1 O1W 100.8(2) 14_556 . ?
O1 Zn1 O1W 100.8(2) 98_556 . ?
O1 Zn1 Zn2 79.22(7) 109 . ?
O1 Zn1 Zn2 79.22(7) . . ?
O1 Zn1 Zn2 79.22(7) 14_556 . ?
O1 Zn1 Zn2 79.22(7) 98_556 . ?
O1W Zn1 Zn2 180.0(3) . . ?
O2 Zn2 O2 87.5(2) . 109 ?
O2 Zn2 O2 89.2(2) . 98_556 ?
O2 Zn2 O2 160.32(17) 109 98_556 ?
O2 Zn2 O2 160.32(17) . 14_556 ?
O2 Zn2 O2 89.2(2) 109 14_556 ?
O2 Zn2 O2 87.5(2) 98_556 14_556 ?
O2 Zn2 N1 99.84(9) . . ?
O2 Zn2 N1 99.84(9) 109 . ?
O2 Zn2 N1 99.84(9) 98_556 . ?
O2 Zn2 N1 99.84(9) 14_556 . ?
O2 Zn2 Zn1 80.16(9) . . ?
O2 Zn2 Zn1 80.16(9) 109 . ?
O2 Zn2 Zn1 80.16(9) 98_556 . ?
O2 Zn2 Zn1 80.16(9) 14_556 . ?
N1 Zn2 Zn1 180.00(3) . . ?
C1N N1 C1N 141.4(5) 98_556 109 ?
C1N N1 C1N 110.8(8) 98_556 . ?
C1N N1 C1N 55.0(9) 109 . ?
C1N N1 C1N 55.0(9) 98_556 14_556 ?
C1N N1 C1N 110.8(8) 109 14_556 ?
C1N N1 C1N 141.4(5) . 14_556 ?
C1N N1 C2N 56.5(4) 98_556 . ?
C1N N1 C2N 107.7(4) 109 . ?
C1N N1 C2N 56.5(4) . . ?
C1N N1 C2N 107.7(4) 14_556 . ?
C1N N1 C2N 107.7(4) 98_556 109 ?
C1N N1 C2N 56.5(4) 109 109 ?
C1N N1 C2N 107.7(4) . 109 ?
C1N N1 C2N 56.5(4) 14_556 109 ?
C2N N1 C2N 136.0(7) . 109 ?
C1N N1 Zn2 109.3(3) 98_556 . ?
C1N N1 Zn2 109.3(3) 109 . ?
C1N N1 Zn2 109.3(3) . . ?
C1N N1 Zn2 109.3(3) 14_556 . ?
C2N N1 Zn2 112.0(3) . . ?
C2N N1 Zn2 112.0(3) 109 . ?
C1 O1 Zn1 127.8(2) . . ?
C1 O2 Zn2 128.2(3) 98_556 . ?
O2 C1 O1 124.6(4) 98_556 . ?
O2 C1 C2 118.5(3) 98_556 . ?
O1 C1 C2 116.9(3) . . ?
C3 C2 C4A 116.4(9) . . ?
C3 C2 C4B 118.3(11) . . ?
C4A C2 C4B 26.0(14) . . ?
C3 C2 C1 120.8(4) . . ?
C4A C2 C1 121.1(9) . . ?
C4B C2 C1 119.4(11) . . ?
C2 C3 C2 122.0(5) 139_545 . ?
C5A C4A C2 123.5(15) . . ?
C4A C5A C4A 117(2) . 139_545 ?
C5B C4B C2 117(2) . . ?
C4B C5B C4B 125(3) 139_545 . ?
N1 C1N C1N 109.3(3) . 182_455 ?
C2N C2N N1 112.0(3) 85_456 . ?
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 2.028(2) 109 ?
Zn1 O1 2.028(2) . ?
Zn1 O1 2.028(2) 14_556 ?
Zn1 O1 2.029(2) 98_556 ?
Zn1 O1W 2.077(7) . ?
Zn1 Zn2 2.9388(9) . ?
Zn2 O2 2.004(3) . ?
Zn2 O2 2.004(3) 109 ?
Zn2 O2 2.004(3) 98_556 ?
Zn2 O2 2.004(3) 14_556 ?
Zn2 N1 2.052(4) . ?
N1 C1N 1.452(7) 98_556 ?
N1 C1N 1.452(7) 109 ?
N1 C1N 1.452(7) . ?
N1 C1N 1.452(7) 14_556 ?
N1 C2N 1.502(11) . ?
N1 C2N 1.502(11) 109 ?
O1 C1 1.260(4) . ?
O2 C1 1.245(4) 98_556 ?
C1 O2 1.245(4) 98_556 ?
C1 C2 1.485(6) . ?
C2 C3 1.375(4) . ?
C2 C4A 1.414(19) . ?
C2 C4B 1.46(3) . ?
C3 C2 1.375(4) 139_545 ?
C4A C5A 1.35(2) . ?
C5A C4A 1.35(2) 139_545 ?
C4B C5B 1.37(3) . ?
C5B C4B 1.37(3) 139_545 ?
C1N C1N 1.572(10) 182_455 ?
C2N C2N 1.405(14) 85_456 ?
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 -0.005 -0.011 -0.005 42516.5 11117.6
