#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100607.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_8100607
loop_
_publ_author_name
'Ramazani, Ali'
'Morsali, Ali'
'Jamali, Fahimeh'
'Gouranlou, Farideh'
_publ_section_title
;
Crystal structure of bis[5-methyl-1-(2'-pyridyl)pyrazol-3-carboxamide]-
nitratozinc(II) nitrate perchlorate monohydrate, [Zn(C₀H₁₀N₄O)
₂NO₃][(NO₃)~0.6~(ClO₄)~0.4~] · H₂O, an unusual zinc(II) 
complex
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              228
_journal_page_last               230
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety
'C20 H20 N9 O5 Zn 1+, 0.4(Cl O4 1-), 0.6(N O3 1-) H2 O'
_chemical_formula_structural     '[Zn(L)2 NO3][(NO3)0.6(ClO4)0.4] . H2O'
_chemical_formula_sum            'C20 H22 Cl0.4 N9.6 O9.4 Zn'
_chemical_formula_weight         626.82
_chemical_melting_point          220
_chemical_name_common            IRIB-ZU
_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                95.375(16)
_cell_angle_beta                 98.866(15)
_cell_angle_gamma                106.313(15)
_cell_formula_units_Z            2
_cell_length_a                   7.5884(14)
_cell_length_b                   9.688(2)
_cell_length_c                   18.538(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1278.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.628
_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_original_formula_sum        'C20 H22 Cl0.40 N9.60 O9.40 Zn'
_cod_database_code               8100607
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 -0.03980(8) 0.24127(6) 0.16006(3) 0.0345(2) Uani 1 2 d . . .
N1 N 0.0924(6) 0.2109(4) 0.26192(19) 0.0322(9) Uani 1 2 d . . .
O1 O 0.2743(5) 0.0754(4) 0.17177(17) 0.0407(8) Uani 1 2 d . . .
N2 N 0.0283(6) 0.2610(4) 0.3202(2) 0.0344(9) Uani 1 2 d . . .
N3 N 0.4629(7) 0.0462(6) 0.2721(3) 0.0465(12) Uani 1 2 d . . .
H3B H 0.510(8) 0.066(6) 0.321(4) 0.050(16) Uiso 1 2 d . . .
H3A H 0.536(10) 0.001(7) 0.244(4) 0.07(2) Uiso 1 2 d . . .
C3 C 0.1232(8) 0.2389(7) 0.3851(3) 0.0471(14) Uani 1 2 d . . .
C4 C 0.2494(8) 0.1730(7) 0.3667(3) 0.0441(13) Uani 1 2 d . . .
H4 H 0.334(8) 0.147(6) 0.397(3) 0.041(14) Uiso 1 2 d . . .
C5 C 0.2269(7) 0.1574(5) 0.2900(2) 0.0327(11) Uani 1 2 d . . .
C6 C -0.1185(7) 0.3250(5) 0.3046(3) 0.0353(11) Uani 1 2 d . . .
N7 N -0.1795(6) 0.3217(4) 0.2330(2) 0.0348(9) Uani 1 2 d . . .
C8 C -0.3190(8) 0.3800(6) 0.2133(3) 0.0442(13) Uani 1 2 d . . .
H8 H -0.376(9) 0.379(7) 0.155(4) 0.064(18) Uiso 1 2 d . . .
C9 C -0.3971(9) 0.4412(6) 0.2641(3) 0.0494(14) Uani 1 2 d . . .
H9 H -0.492(8) 0.480(6) 0.253(3) 0.041(15) Uiso 1 2 d . . .
C10 C -0.3336(10) 0.4441(7) 0.3374(3) 0.0542(16) Uani 1 2 d . . .
H10 H -0.385(8) 0.476(6) 0.372(3) 0.045(15) Uiso 1 2 d . . .
C11 C -0.1909(9) 0.3854(7) 0.3591(3) 0.0475(14) Uani 1 2 d . . .
H11 H -0.152(7) 0.376(6) 0.408(3) 0.039(14) Uiso 1 2 d . . .
C12 C 0.3236(7) 0.0886(5) 0.2394(2) 0.0341(11) Uani 1 2 d . . .
C13 C 0.0888(12) 0.2768(11) 0.4609(3) 0.082(3) Uani 1 2 d . . .
H13C H 0.1755 0.2515 0.4967 0.064(18) Uiso 1 2 calc R . .
H13B H -0.0366 0.2240 0.4641 0.07(2) Uiso 1 2 calc R . .
H13A H 0.1056 0.3793 0.4703 0.16(5) Uiso 1 2 calc R . .
O1' O -0.1899(6) 0.2731(3) 0.05515(17) 0.0432(9) Uani 1 2 d . . .
N1' N -0.1712(6) 0.0331(4) 0.10585(19) 0.0312(9) Uani 1 2 d . . .
N2' N -0.1769(6) -0.1040(4) 0.11762(19) 0.0320(9) Uani 1 2 d . . .
N3' N -0.2836(7) 0.1639(5) -0.0631(2) 0.0410(11) Uani 1 2 d . . .
H3D H -0.310(8) 0.095(6) -0.096(3) 0.039(15) Uiso 1 2 d . . .
H3C H -0.289(7) 0.233(5) -0.078(3) 0.022(12) Uiso 1 2 d . . .
C3' C -0.2329(7) -0.1983(5) 0.0530(2) 0.0333(11) Uani 1 2 d . . .
C4' C -0.2624(8) -0.1165(5) -0.0020(3) 0.0349(11) Uani 1 2 d . . .
H4' H -0.298(8) -0.146(6) -0.047(3) 0.044(15) Uiso 1 2 d . . .
C5' C -0.2250(7) 0.0243(5) 0.0328(2) 0.0298(10) Uani 1 2 d . . .
C6' C -0.1415(7) -0.1363(5) 0.1911(2) 0.0313(11) Uani 1 2 d . . .
N7' N -0.2352(7) -0.0888(5) 0.2375(2) 0.0426(11) Uani 1 2 d . . .
C8' C -0.2004(10) -0.1176(7) 0.3066(3) 0.0565(17) Uani 1 2 d . . .
H8' H -0.260(9) -0.077(7) 0.337(4) 0.060(18) Uiso 1 2 d . . .
C9' C -0.0799(10) -0.1953(7) 0.3291(3) 0.0554(16) Uani 1 2 d . . .
H9' H -0.038(8) -0.210(6) 0.376(3) 0.047(15) Uiso 1 2 d . . .
C10' C 0.0110(10) -0.2446(6) 0.2800(3) 0.0499(15) Uani 1 2 d . . .
H10' H 0.089(9) -0.278(7) 0.295(3) 0.051(18) Uiso 1 2 d . . .
C11' C -0.0183(8) -0.2135(5) 0.2087(3) 0.0384(12) Uani 1 2 d . . .
H11' H 0.047(8) -0.237(6) 0.174(3) 0.039(14) Uiso 1 2 d . . .
C12' C -0.2307(7) 0.1640(5) 0.0080(2) 0.0330(11) Uani 1 2 d . . .
C13' C -0.2567(9) -0.3565(5) 0.0496(3) 0.0456(14) Uani 1 2 d . . .
H13F H -0.3138 -0.3920 0.0897 0.065(19) Uiso 1 2 calc R . .
H13E H -0.1367 -0.3727 0.0533 0.08(2) Uiso 1 2 calc R . .
H13D H -0.3350 -0.4071 0.0036 0.07(2) Uiso 1 2 calc R . .
N4 N 0.2171(7) 0.4834(4) 0.1348(2) 0.0400(10) Uani 1 2 d . . .
O2 O 0.2038(6) 0.3479(4) 0.1281(2) 0.0469(9) Uani 1 2 d . . .
O3 O 0.0937(7) 0.5210(5) 0.1578(3) 0.0736(14) Uani 1 2 d . . .
O4 O 0.3524(6) 0.5682(4) 0.1181(2) 0.0593(11) Uani 1 2 d . . .
O1W O 0.3863(8) -0.0567(6) 0.5715(3) 0.0878(16) Uani 1 2 d . . .
H1W H 0.3714 -0.1183 0.5336 0.132 Uiso 1 2 d R . .
H2W H 0.4661 0.0265 0.5758 0.132 Uiso 1 2 d R . .
N1S N 0.3556(6) -0.3111(5) 0.4138(2) 0.0223(19) Uani 0.60 2 d PD A 1
O1S O 0.3193(11) -0.4112(8) 0.3603(3) 0.139(3) Uani 1 2 d D . .
O2S O 0.2270(11) -0.2927(13) 0.4454(5) 0.197(5) Uani 1 2 d D . .
O3S O 0.5245(8) -0.2376(9) 0.4291(5) 0.167(4) Uani 1 2 d D . .
Cl1 Cl 0.3674(6) -0.3464(4) 0.4325(2) 0.0535(12) Uani 0.40 2 d PD A 2
O4S O 0.434(3) -0.4358(18) 0.4782(10) 0.142(7) Uani 0.40 2 d PD A 2
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 O2 2.053(4) . ?
Zn1 N1' 2.063(4) . ?
Zn1 N7 2.066(4) . ?
Zn1 N1 2.084(4) . ?
Zn1 O1' 2.191(3) . ?
N1 C5 1.329(6) . ?
N1 N2 1.355(5) . ?
O1 C12 1.235(5) . ?
N2 C3 1.370(6) . ?
N2 C6 1.425(6) . ?
N3 C12 1.322(7) . ?
C3 C4 1.358(8) . ?
C3 C13 1.500(7) . ?
C4 C5 1.395(6) . ?
C5 C12 1.495(6) . ?
C6 N7 1.330(6) . ?
C6 C11 1.381(7) . ?
N7 C8 1.352(7) . ?
C8 C9 1.361(8) . ?
C9 C10 1.365(9) . ?
C10 C11 1.382(9) . ?
O1' C12' 1.240(5) . ?
N1' C5' 1.341(5) . ?
N1' N2' 1.355(5) . ?
N2' C3' 1.368(6) . ?
N2' C6' 1.429(5) . ?
N3' C12' 1.317(6) . ?
C3' C4' 1.378(7) . ?
C3' C13' 1.486(6) . ?
C4' C5' 1.385(6) . ?
C5' C12' 1.478(6) . ?
C6' N7' 1.325(6) . ?
C6' C11' 1.372(7) . ?
N7' C8' 1.340(7) . ?
C8' C9' 1.379(9) . ?
C9' C10' 1.353(9) . ?
C10' C11' 1.382(7) . ?
N4 O3 1.214(6) . ?
N4 O4 1.224(6) . ?
N4 O2 1.281(5) . ?
N1S O3S 1.252(3) . ?
N1S O2S 1.258(3) . ?
N1S O1S 1.259(3) . ?
O1S Cl1 1.371(3) . ?
O2S Cl1 1.353(3) . ?
O3S Cl1 1.366(3) . ?
Cl1 O4S 1.406(4) . ?
