#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100381.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_8100381
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Meng, Fan-Jin'
_publ_section_title
;
Crystal structure of μ₂-hydroxyl-bis(5-methyl-1,4,9-triazanonanezinc
(II)) triperchlorate, C₁₄H₃₉Cl₃N₆O₁₃Zn₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_page_last               322
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C14 H39 Cl3 N6 O13 Zn2'
_chemical_formula_sum            'C14 H39 Cl3 N6 O13 Zn2'
_chemical_formula_weight         736.60
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.802(2)
_cell_length_b                   12.121(3)
_cell_length_c                   15.662(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1435.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.704
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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      'P 21/m'
_cod_database_code               8100381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26729(6) 0.10338(4) 0.22612(3) 0.03191(11) Uani 1 d . . .
O1 O 0.3595(6) 0.2500 0.2236(3) 0.0469(11) Uani 1 d S . .
H1H H 0.4596 0.2500 0.1971 0.080 Uiso 1 d SR . .
N1 N 0.0970(5) 0.0845(3) 0.3021(2) 0.0485(10) Uani 1 d . . .
H1 H -0.0258 0.1112 0.2732 0.080 Uiso 1 d R . .
H2 H 0.1637 0.1334 0.3606 0.080 Uiso 1 d R . .
N2 N 0.4698(4) 0.0006(3) 0.2885(2) 0.0374(8) Uani 1 d . . .
N3 N 0.2024(5) 0.0395(3) 0.1041(2) 0.0431(9) Uani 1 d . . .
H3 H 0.1230 -0.0117 0.1075 0.080 Uiso 1 d R . .
H4 H 0.1464 0.0902 0.0673 0.080 Uiso 1 d R . .
C1 C 0.0900(6) -0.0306(4) 0.3358(3) 0.0530(12) Uani 1 d . . .
H1A H 0.0439 -0.0788 0.2869 0.080 Uiso 1 d R . .
H1B H 0.0118 -0.0333 0.3745 0.080 Uiso 1 d R . .
C2 C 0.2710(7) -0.0707(4) 0.3839(3) 0.0573(13) Uani 1 d . . .
H2A H 0.2587 -0.1349 0.4177 0.080 Uiso 1 d R . .
H2B H 0.3245 -0.0140 0.4245 0.080 Uiso 1 d R . .
C3 C 0.3984(6) -0.0977(4) 0.3259(3) 0.0535(13) Uani 1 d . . .
H3A H 0.4960 -0.1398 0.3597 0.080 Uiso 1 d R . .
H3B H 0.3365 -0.1432 0.2780 0.080 Uiso 1 d R . .
C4 C 0.5955(6) 0.0613(5) 0.3605(3) 0.0579(14) Uani 1 d . . .
H4A H 0.6890 0.0122 0.3885 0.080 Uiso 1 d R . .
H4B H 0.6446 0.1235 0.3369 0.080 Uiso 1 d R . .
H4C H 0.5340 0.0864 0.4029 0.080 Uiso 1 d R . .
C5 C 0.5717(6) -0.0394(4) 0.2252(3) 0.0506(12) Uani 1 d . . .
H5A H 0.6525 -0.0955 0.2538 0.080 Uiso 1 d R . .
H5B H 0.6408 0.0211 0.2123 0.080 Uiso 1 d R . .
C6 C 0.4643(6) -0.0841(4) 0.1382(3) 0.0542(13) Uani 1 d . . .
H6A H 0.3835 -0.1376 0.1511 0.080 Uiso 1 d R . .
H6B H 0.5415 -0.1218 0.1087 0.080 Uiso 1 d R . .
C7 C 0.3570(6) 0.0005(4) 0.0752(3) 0.0486(12) Uani 1 d . . .
H7A H 0.4317 0.0626 0.0722 0.080 Uiso 1 d R . .
H7B H 0.3194 -0.0306 0.0173 0.080 Uiso 1 d R . .
Cl1 Cl 0.7837(2) 0.2500 0.12902(11) 0.0485(4) Uani 1 d S . .
O2 O 0.7667(9) 0.2500 0.2189(4) 0.0893(19) Uani 1 d S . .
O3 O 0.6159(9) 0.2500 0.0728(6) 0.126(3) Uani 1 d S . .
O4 O 0.8720(7) 0.1536(5) 0.1169(3) 0.130(2) Uani 1 d . . .
Cl2 Cl 0.1198(2) 0.2500 0.50781(11) 0.0529(4) Uani 1 d SD . .
O5 O 0.1704(10) 0.2500 0.6008(3) 0.125(3) Uani 1 d SDU . .
O6 O 0.2641(7) 0.2500 0.4684(4) 0.144(4) Uani 1 d SDU . .
O7 O 0.0591(13) 0.3700(5) 0.4903(6) 0.175(6) Uani 0.50 d PDU . .
O8 O -0.0213(9) 0.1873(7) 0.4675(6) 0.139(4) Uani 0.50 d PDU . .
Cl3 Cl -0.0722(2) -0.2500 0.10956(11) 0.0463(4) Uani 1 d SDU . .
O9 O -0.1572(8) -0.2500 0.1820(4) 0.137(3) Uani 1 d SDU . .
O10 O -0.2064(13) -0.2500 0.0284(5) 0.114(6) Uani 0.50 d SPDU . .
O11 O 0.0421(12) -0.3360(9) 0.1142(8) 0.286(10) Uani 0.50 d PDU . .
O10' O 0.1148(8) -0.2500 0.1488(8) 0.123(6) Uani 0.50 d SPDU . .
O11' O -0.1139(13) -0.3524(7) 0.0665(7) 0.172(5) Uani 0.50 d PDU . .
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 1.9214(17) . ?
Zn1 N1 2.004(4) . ?
Zn1 N3 2.008(3) . ?
Zn1 N2 2.059(3) . ?
O1 Zn1 1.9214(17) 4_565 ?
N1 C1 1.498(6) . ?
N2 C4 1.494(6) . ?
N2 C3 1.495(6) . ?
N2 C5 1.496(6) . ?
N3 C7 1.466(6) . ?
C1 C2 1.507(7) . ?
C2 C3 1.539(7) . ?
C5 C6 1.512(7) . ?
C6 C7 1.522(7) . ?
Cl1 O3 1.386(6) . ?
Cl1 O4 1.393(5) . ?
Cl1 O4 1.393(5) 4_565 ?
Cl1 O2 1.447(6) . ?
Cl2 O8 1.358(5) . ?
Cl2 O8 1.358(5) 4_565 ?
Cl2 O6 1.412(5) . ?
Cl2 O5 1.412(5) . ?
Cl2 O7 1.533(5) 4_565 ?
Cl2 O7 1.533(5) . ?
O7 O8 0.945(13) 4_565 ?
O8 O7 0.945(13) 4_565 ?
O8 O8 1.521(16) 4_565 ?
Cl3 O11 1.362(7) 4 ?
Cl3 O11 1.362(7) . ?
Cl3 O11' 1.412(6) . ?
Cl3 O11' 1.412(6) 4 ?
Cl3 O10 1.434(6) . ?
Cl3 O10' 1.437(6) . ?
Cl3 O9 1.448(5) . ?
O10 O11' 1.484(11) 4 ?
O10 O11' 1.484(11) . ?
O11 O10' 1.245(13) . ?
O11 O11' 1.277(13) . ?
O10' O11 1.245(13) 4 ?
