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#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/01/7100178.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_7100178
loop_
_publ_author_name
'Enbo Wang'
'S. Batten'
'Chao Qin'
'Zhongmin Su'
'Xinlong Wang'
'Lin Xu'
_publ_section_title
;
An unprecedented eight-connected self-penetrating
network based on pentanuclear zinc clusters as building blocks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506398a
_journal_year                    2005
_chemical_formula_sum            'C56 H34 N4 O18 Zn5'
_chemical_formula_weight         1377.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.87(3)
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                118.47(3)
_cell_formula_units_Z            1
_cell_length_a                   11.225(2)
_cell_length_b                   11.237(2)
_cell_length_c                   12.435(3)
_cell_measurement_temperature    283(2)
_cell_volume                     1301.4(4)
_diffrn_ambient_temperature      283(2)
_exptl_crystal_density_diffrn    1.758
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.19441(4) 0.21244(4) 0.26802(3) 0.02698(10) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.0000 0.0000 0.03020(14) Uani 1 2 d S . .
Zn3 Zn -0.15493(4) 0.02981(4) 0.19290(4) 0.03148(11) Uani 1 1 d . . .
C1 C -0.4251(4) 0.0533(5) 0.1415(3) 0.0470(9) Uani 1 1 d . . .
H1A H -0.3743 0.1307 0.1148 0.056 Uiso 1 1 calc R . .
C2 C -0.5639(5) 0.0146(5) 0.1409(4) 0.0569(12) Uani 1 1 d . . .
H2A H -0.6045 0.0655 0.1139 0.068 Uiso 1 1 calc R . .
C3 C -0.6385(4) -0.0980(5) 0.1801(4) 0.0556(12) Uani 1 1 d . . .
H3A H -0.7314 -0.1254 0.1786 0.067 Uiso 1 1 calc R . .
C4 C -0.5768(4) -0.1729(4) 0.2226(3) 0.0448(10) Uani 1 1 d . . .
C5 C -0.6467(5) -0.2923(5) 0.2673(4) 0.0595(13) Uani 1 1 d . . .
H5A H -0.7394 -0.3235 0.2682 0.071 Uiso 1 1 calc R . .
C6 C -0.5822(5) -0.3595(5) 0.3075(4) 0.0588(13) Uani 1 1 d . . .
H6A H -0.6301 -0.4357 0.3365 0.071 Uiso 1 1 calc R . .
C7 C -0.4391(4) -0.3157(4) 0.3065(3) 0.0476(10) Uani 1 1 d . . .
C8 C -0.3689(6) -0.3849(5) 0.3411(4) 0.0657(13) Uani 1 1 d . . .
H8A H -0.4125 -0.4627 0.3696 0.079 Uiso 1 1 calc R . .
C9 C -0.2354(6) -0.3386(5) 0.3333(5) 0.0726(15) Uani 1 1 d . . .
H9A H -0.1884 -0.3858 0.3553 0.087 Uiso 1 1 calc R . .
C10 C -0.1697(5) -0.2206(5) 0.2923(4) 0.0549(11) Uani 1 1 d . . .
H10A H -0.0775 -0.1889 0.2895 0.066 Uiso 1 1 calc R . .
C11 C -0.3678(4) -0.1993(3) 0.2623(3) 0.0343(8) Uani 1 1 d . . .
C12 C -0.4369(4) -0.1272(4) 0.2204(3) 0.0350(8) Uani 1 1 d . . .
C13 C -0.1159(4) 0.3711(4) 0.4383(3) 0.0369(8) Uani 1 1 d . . .
H13A H -0.1943 0.2846 0.3961 0.044 Uiso 1 1 calc R . .
C14 C 0.1358(4) 0.5338(4) 0.4989(3) 0.0381(8) Uani 1 1 d . . .
H14A H 0.2271 0.5578 0.4980 0.046 Uiso 1 1 calc R . .
C15 C 0.0208(3) 0.4045(3) 0.4382(3) 0.0291(7) Uani 1 1 d . . .
C16 C 0.0385(4) 0.2960(3) 0.3745(3) 0.0302(7) Uani 1 1 d . . .
C17 C 0.3950(4) 0.5125(4) 0.0307(3) 0.0371(8) Uani 1 1 d . . .
H17A H 0.3245 0.5213 0.0515 0.044 Uiso 1 1 calc R . .
C18 C 0.3997(3) 0.3917(3) 0.0336(3) 0.0281(7) Uani 1 1 d . . .
C19 C 0.5056(4) 0.3801(4) 0.0030(3) 0.0355(8) Uani 1 1 d . . .
H19A H 0.5098 0.2997 0.0052 0.043 Uiso 1 1 calc R . .
C20 C 0.2953(3) 0.2780(3) 0.0758(3) 0.0310(7) Uani 1 1 d . . .
C21 C 0.5450(4) 0.1151(4) 0.4553(3) 0.0436(9) Uani 1 1 d . . .
H21A H 0.5762 0.1927 0.4246 0.052 Uiso 1 1 calc R . .
C22 C 0.4027(4) 0.0340(4) 0.4444(3) 0.0361(8) Uani 1 1 d . . .
C23 C 0.3575(4) -0.0815(4) 0.4881(4) 0.0482(10) Uani 1 1 d . . .
H23A H 0.2611 -0.1377 0.4798 0.058 Uiso 1 1 calc R . .
C24 C 0.2934(4) 0.0623(4) 0.3762(3) 0.0416(9) Uani 1 1 d . . .
C25 C 0.0541(4) -0.4558(4) -0.0867(3) 0.0361(8) Uani 1 1 d . . .
H25A H 0.0903 -0.4265 -0.1455 0.043 Uiso 1 1 calc R . .
C26 C 0.0319(3) -0.3692(3) -0.0172(3) 0.0274(7) Uani 1 1 d . . .
C27 C -0.0230(4) -0.4149(4) 0.0692(3) 0.0377(8) Uani 1 1 d . . .
H27A H -0.0391 -0.3578 0.1160 0.045 Uiso 1 1 calc R . .
C28 C 0.0643(3) -0.2281(3) -0.0374(3) 0.0291(7) Uani 1 1 d . . .
N1 N -0.3641(3) -0.0166(3) 0.1788(2) 0.0347(6) Uani 1 1 d . . .
N2 N -0.2334(3) -0.1517(3) 0.2570(3) 0.0342(6) Uani 1 1 d . . .
O1 O -0.0633(3) 0.1731(2) 0.3462(2) 0.0407(6) Uani 1 1 d . . .
O2 O 0.1567(3) 0.3383(2) 0.3563(2) 0.0383(6) Uani 1 1 d . . .
O3 O 0.2759(3) 0.3221(3) 0.1646(2) 0.0430(6) Uani 1 1 d . . .
O4 O 0.2364(2) 0.1526(2) 0.0251(2) 0.0359(6) Uani 1 1 d . . .
O5 O 0.3391(3) 0.1840(3) 0.3611(2) 0.0512(7) Uani 1 1 d . . .
O6 O 0.1677(3) -0.0361(4) 0.3345(3) 0.0795(12) Uani 1 1 d . . .
O7 O 0.1247(3) -0.1875(3) -0.1112(2) 0.0397(6) Uani 1 1 d . . .
O8 O 0.0306(3) -0.1609(2) 0.0231(2) 0.0348(5) Uani 1 1 d . . .
O9 O 0.0200(2) 0.0379(2) 0.17067(17) 0.0247(4) Uani 1 1 d . . .
H1 H 0.0361 -0.0250 0.1919 0.040(11) Uiso 1 1 d R . .
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 O3 1.948(2) . ?
Zn1 O5 1.948(3) . ?
Zn1 O2 1.962(2) . ?
Zn1 O9 1.980(2) . ?
Zn2 O8 2.031(2) . ?
Zn2 O8 2.031(2) 2 ?
Zn2 O9 2.060(2) . ?
Zn2 O9 2.060(2) 2 ?
Zn2 O4 2.292(2) . ?
Zn2 O4 2.292(2) 2 ?
Zn3 O9 2.005(2) . ?
Zn3 O1 2.046(3) . ?
Zn3 O7 2.058(2) 2 ?
Zn3 N1 2.107(3) . ?
Zn3 N2 2.124(3) . ?
C1 N1 1.321(5) . ?
C1 C2 1.402(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.357(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(6) . ?
C3 H3A 0.9300 . ?
C4 C12 1.409(5) . ?
C4 C5 1.439(6) . ?
C5 C6 1.333(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.442(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(7) . ?
C7 C11 1.415(5) . ?
C8 C9 1.363(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.393(6) . ?
C9 H9A 0.9300 . ?
C10 N2 1.326(5) . ?
C10 H10A 0.9300 . ?
C11 N2 1.360(4) . ?
C11 C12 1.425(5) . ?
C12 N1 1.355(4) . ?
C13 C14 1.392(4) 2_566 ?
C13 C15 1.395(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.375(5) . ?
C14 C13 1.392(4) 2_566 ?
C14 H14A 0.9300 . ?
C15 C16 1.503(4) . ?
C16 O1 1.245(4) . ?
C16 O2 1.263(4) . ?
C17 C19 1.381(4) 2_665 ?
C17 C18 1.387(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.386(5) . ?
C18 C20 1.506(4) . ?
C19 C17 1.381(4) 2_665 ?
C19 H19A 0.9300 . ?
C20 O4 1.249(4) . ?
C20 O3 1.270(4) . ?
C21 C22 1.375(5) . ?
C21 C23 1.391(5) 2_656 ?
C21 H21A 0.9300 . ?
C22 C23 1.370(5) . ?
C22 C24 1.510(5) . ?
C23 C21 1.391(5) 2_656 ?
C23 H23A 0.9300 . ?
C24 O6 1.243(5) . ?
C24 O5 1.263(5) . ?
C25 C27 1.377(5) 2_545 ?
C25 C26 1.382(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.382(5) . ?
C26 C28 1.510(4) . ?
C27 C25 1.377(5) 2_545 ?
C27 H27A 0.9300 . ?
C28 O8 1.251(4) . ?
C28 O7 1.258(4) . ?
O7 Zn3 2.058(2) 2 ?
O9 H1 0.8615 . ?
