#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300502.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_4300502
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0514492
_journal_year                    2006
_chemical_formula_moiety         'C12 H18 N6 O S Zn, C H4 O'
_chemical_formula_sum            'C13 H22 N6 O2 S Zn'
_chemical_formula_weight         391.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.3634(14)
_cell_angle_beta                 86.8866(14)
_cell_angle_gamma                87.1226(16)
_cell_formula_units_Z            2
_cell_length_a                   7.4936(3)
_cell_length_b                   8.4255(3)
_cell_length_c                   13.4195(4)
_cell_measurement_temperature    150
_cell_volume                     837.73(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.553
_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               4300502
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_occupancy
_atom_site_adp_type
Zn1 Zn 0.25902(4) 0.38587(3) 0.35403(2) 0.0193 1.0000 Uani
S1 S 0.13042(9) 0.26790(8) 0.22955(5) 0.0237 1.0000 Uani
C1 C 0.2132(3) 0.4061(3) 0.12946(19) 0.0213 1.0000 Uani
N1 N 0.2865(3) 0.5451(3) 0.13514(16) 0.0216 1.0000 Uani
N2 N 0.3040(3) 0.5696(3) 0.23400(16) 0.0204 1.0000 Uani
C2 C 0.3616(3) 0.7025(3) 0.25602(19) 0.0201 1.0000 Uani
C3 C 0.3564(3) 0.7162(3) 0.36569(18) 0.0188 1.0000 Uani
N3 N 0.3034(3) 0.5891(2) 0.42267(16) 0.0192 1.0000 Uani
N4 N 0.2821(3) 0.5782(2) 0.52470(16) 0.0194 1.0000 Uani
C4 C 0.2101(3) 0.4345(3) 0.56319(19) 0.0197 1.0000 Uani
C5 C 0.1745(4) 0.4005(3) 0.6682(2) 0.0245 1.0000 Uani
C6 C 0.1030(4) 0.2578(3) 0.7079(2) 0.0265 1.0000 Uani
C7 C 0.0653(4) 0.1458(3) 0.6442(2) 0.0261 1.0000 Uani
C8 C 0.1011(4) 0.1862(3) 0.5428(2) 0.0250 1.0000 Uani
N5 N 0.1722(3) 0.3261(2) 0.50173(16) 0.0200 1.0000 Uani
N6 N 0.1972(3) 0.3633(3) 0.03742(17) 0.0260 1.0000 Uani
C9 C 0.2521(4) 0.4605(4) -0.0559(2) 0.0297 1.0000 Uani
C10 C 0.4245(4) 0.8383(3) 0.1816(2) 0.0268 1.0000 Uani
C11 C 0.3997(4) 0.8687(3) 0.4030(2) 0.0250 1.0000 Uani
O1 O 0.5118(3) 0.2836(2) 0.36324(14) 0.0229 1.0000 Uani
C12 C 0.6095(4) 0.2342(3) 0.2782(2) 0.0288 1.0000 Uani
O2 O 0.0979(3) 0.8104(3) 0.02646(17) 0.0340 1.0000 Uani
C13 C 0.2080(5) 0.9052(4) -0.0461(2) 0.0387 1.0000 Uani
H1 H 0.121(5) 0.288(4) 0.033(2) 0.026(8) 1.0000 Uiso
H2 H 0.578(6) 0.326(5) 0.398(3) 0.054(12) 1.0000 Uiso
H3 H 0.178(8) 0.722(7) 0.059(4) 0.099(19) 1.0000 Uiso
H51 H 0.2014 0.4805 0.7135 0.0297 1.0000 Uiso
H61 H 0.0778 0.2336 0.7822 0.0313 1.0000 Uiso
H71 H 0.0143 0.0405 0.6716 0.0309 1.0000 Uiso
H81 H 0.0731 0.1079 0.4966 0.0302 1.0000 Uiso
H91 H 0.2271 0.4039 -0.1142 0.0361 1.0000 Uiso
H92 H 0.3831 0.4783 -0.0562 0.0361 1.0000 Uiso
H93 H 0.1840 0.5662 -0.0613 0.0361 1.0000 Uiso
H101 H 0.5232 0.8911 0.2101 0.0321 1.0000 Uiso
H102 H 0.3229 0.9181 0.1669 0.0321 1.0000 Uiso
H103 H 0.4695 0.7968 0.1180 0.0321 1.0000 Uiso
H111 H 0.3889 0.8545 0.4782 0.0304 1.0000 Uiso
H112 H 0.5248 0.8965 0.3800 0.0304 1.0000 Uiso
H113 H 0.3145 0.9569 0.3758 0.0304 1.0000 Uiso
H121 H 0.7294 0.1875 0.2987 0.0352 1.0000 Uiso
H122 H 0.6256 0.3288 0.2255 0.0352 1.0000 Uiso
H123 H 0.5424 0.1516 0.2505 0.0352 1.0000 Uiso
H131 H 0.1337 0.9954 -0.0811 0.0458 1.0000 Uiso
H132 H 0.3055 0.9495 -0.0114 0.0458 1.0000 Uiso
H133 H 0.2617 0.8371 -0.0965 0.0458 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . S1 . 2.3279(7) yes
Zn1 . N2 . 2.106(2) yes
Zn1 . N3 . 2.098(2) yes
Zn1 . N5 . 2.057(2) yes
Zn1 . O1 . 2.0443(19) yes
S1 . C1 . 1.764(3) yes
C1 . N1 . 1.331(3) yes
C1 . N6 . 1.345(3) yes
N1 . N2 . 1.384(3) yes
N2 . C2 . 1.295(3) yes
C2 . C3 . 1.490(3) yes
C2 . C10 . 1.493(3) yes
C3 . N3 . 1.297(3) yes
C3 . C11 . 1.496(3) yes
N3 . N4 . 1.361(3) yes
N4 . C4 . 1.376(3) yes
C4 . C5 . 1.414(4) yes
C4 . N5 . 1.359(3) yes
C5 . C6 . 1.371(4) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.403(4) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.374(4) yes
C7 . H71 . 1.000 no
C8 . N5 . 1.354(3) yes
C8 . H81 . 1.000 no
N6 . C9 . 1.453(4) yes
N6 . H1 . 0.89(3) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
O1 . C12 . 1.420(3) yes
O1 . H2 . 0.83(5) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
O2 . C13 . 1.427(4) yes
O2 . H3 . 1.01(6) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
