Bis(2-amino­pyrimidine-κN1)aqua­(nitrato-κO)(nitrato-κ2O,O′)zinc(II)

Gao, S.; Ng, S.W.

doi:10.1107/S1600536810036731

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 10| October 2010| Page m1279

doi:10.1107/S1600536810036731

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Bis(2-aminopyrimidine-κN¹)aqua(nitrato-κO)(nitrato-κ²O,O′)zinc(II)

Shan Gao ^a and Seik Weng Ng ^b ^*

^aCollege of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 30 August 2010; accepted 14 September 2010; online 18 September 2010)

The water-coordinated Zn atom in the title monoaqua zinc nitrate adduct of 2-aminopyrimidine, [Zn(NO₃)₂(C₄H₅N₃)₂(H₂O)], is bonded to a monodentate nitrate ion and is chelated by the other nitrate ion. The heterocyclic ligands coordinate through ring N-donor sites. The coordination geometry about the Zn(II) atom is a distorted octahedron. Intramolecular N—H⋯O hydrogen bonds occur. In the crystal, adjacent adduct molecules are linked by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds into a layer motif parallel to (001).

Related literature

The aquazinc nitrate adduct is isotypic with its Co and Ni analogs, see: Pike et al. (2006 ). The copper nitrate adduct is anhydrous, see: Albada et al. (2002 ).

Experimental

Crystal data

[Zn(NO₃)₂(C₄H₅N₃)₂(H₂O)]
M_r = 397.63
Monoclinic, C 2/c
a = 13.2742 (4) Å
b = 8.0142 (2) Å
c = 28.6204 (7) Å
β = 101.335 (1)°
V = 2985.31 (14) Å³
Z = 8
Mo Kα radiation
μ = 1.70 mm⁻¹
T = 293 K
0.22 × 0.18 × 0.12 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.706, T_max = 0.822
14113 measured reflections
3401 independent reflections
3006 reflections with I > 2σ(I)
R_int = 0.039

Refinement

R[F² > 2σ(F²)] = 0.030
wR(F²) = 0.081
S = 1.04
3401 reflections
241 parameters
6 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.40 e Å⁻³
Δρ_min = −0.43 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1w—H11⋯O2ⁱ	0.83 (1)	1.99 (2)	2.776 (2)	158 (3)
O1w—H12⋯N2ⁱⁱ	0.84 (1)	1.94 (1)	2.754 (2)	165 (3)
N3—H31⋯O1	0.87 (1)	2.23 (2)	2.989 (3)	146 (2)
N3—H32⋯O5ⁱⁱⁱ	0.86 (1)	2.34 (2)	3.133 (3)	152 (3)
N6—H61⋯O1	0.87 (1)	2.37 (3)	3.010 (2)	131 (3)
N6—H61⋯O5	0.87 (1)	2.43 (2)	3.122 (3)	137 (3)
N6—H62⋯O1^iv	0.87 (1)	2.41 (2)	3.192 (2)	150 (3)
N6—H62⋯O3^iv	0.87 (1)	2.45 (2)	3.265 (3)	156 (3)
Symmetry codes: (i) $[x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (ii) $[x+{\script{1\over 2}}, y-{\script{1\over 2}}, z]$ ; (iii) $[x-{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (iv) $[-x+1, y, -z+{\script{3\over 2}}]$ .

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku, 2002 ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001 ); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810036731/jh2204sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810036731/jh2204Isup2.hkl

checkCIF report

Comment top

The cobalt, nickel and copper adducts of 2-aminopyrimidine have been reported; the first two are monoaqua complexes (Pike et al., 2006) whereas the copper complex is anhydrous (Albada et al., 2002). In the aqua complexes, one nitrate is monodentate and the other is chelating; the heterocyclic ligand coordinates through a ring donor site. The present zinc analog (Scheme I, Fig. 1) is isostructural to the cobalt and nickel adducts, whose structures have been described in detail. Adjacent molecules are linked by O–H···O and N–H···O hydrogen bonds into a layer motif (Fig. 2).

Related literature top

The aquazinc nitriate adduct is isotypic with its Co and Ni analogs; see: Pike et al. (2006). The copper nitrate adduct is anhydrous; see: Albada et al. (2002).

Experimental top

Zinc nitrate (1 mmol) and 2-aminopyrimidine (1 mmol) were dissolved in a small volume of water to give a colorless solution. Colorless prismatic crystals separated from the solution after a few days.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC and Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of Zn(H₂O)(NO₃)₂(C₄H₅N₃)₂ at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.
	Fig. 2. Hydrogen-bonded layer structure.

Bis(2-aminopyrimidine-κN¹)aqua(nitrato-κO)(nitrato- κ²O,O')zinc(II) top

Crystal data top

[Zn(NO₃)₂(C₄H₅N₃)₂(H₂O)]	F(000) = 1616
M_r = 397.63	D_x = 1.769 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 11713 reflections
a = 13.2742 (4) Å	θ = 3.0–27.4°
b = 8.0142 (2) Å	µ = 1.70 mm⁻¹
c = 28.6204 (7) Å	T = 293 K
β = 101.335 (1)°	Prism, colorless
V = 2985.31 (14) Å³	0.22 × 0.18 × 0.12 mm
Z = 8

Data collection top

Rigaku R-AXIS RAPID diffractometer	3401 independent reflections
Radiation source: fine-focus sealed tube	3006 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.039
Detector resolution: 10.000 pixels mm^-1	θ_max = 27.4°, θ_min = 3.0°
ω scans	h = −17→17
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −10→10
T_min = 0.706, T_max = 0.822	l = −34→37
14113 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0479P)² + 2.0445P] where P = (F_o² + 2F_c²)/3
3401 reflections	(Δ/σ)_max = 0.001
241 parameters	Δρ_max = 0.40 e Å⁻³
6 restraints	Δρ_min = −0.43 e Å⁻³

Crystal data top

[Zn(NO₃)₂(C₄H₅N₃)₂(H₂O)]	V = 2985.31 (14) Å³
M_r = 397.63	Z = 8
Monoclinic, C2/c	Mo Kα radiation
a = 13.2742 (4) Å	µ = 1.70 mm⁻¹
b = 8.0142 (2) Å	T = 293 K
c = 28.6204 (7) Å	0.22 × 0.18 × 0.12 mm
β = 101.335 (1)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	3401 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	3006 reflections with I > 2σ(I)
T_min = 0.706, T_max = 0.822	R_int = 0.039
14113 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.030	6 restraints
wR(F²) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	Δρ_max = 0.40 e Å⁻³
3401 reflections	Δρ_min = −0.43 e Å⁻³
241 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Zn1	0.498530 (14)	0.66515 (3)	0.616791 (7)	0.02883 (9)
O1	0.39847 (10)	0.55960 (19)	0.66269 (5)	0.0379 (3)
O2	0.28031 (17)	0.4531 (3)	0.60891 (6)	0.0822 (7)
O3	0.30770 (17)	0.3540 (3)	0.67905 (8)	0.0742 (6)
O4	0.46872 (15)	0.4598 (2)	0.55893 (9)	0.0764 (7)
O5	0.56026 (15)	0.4082 (3)	0.62668 (7)	0.0614 (5)
O6	0.5176 (2)	0.2078 (2)	0.57552 (7)	0.0745 (6)
O1W	0.62147 (10)	0.7246 (2)	0.58475 (5)	0.0377 (3)
N1	0.39392 (11)	0.8157 (2)	0.57361 (5)	0.0301 (3)
N2	0.24514 (12)	0.9882 (2)	0.55462 (6)	0.0398 (4)
N3	0.29718 (15)	0.8839 (3)	0.63018 (7)	0.0492 (5)
N4	0.55915 (12)	0.8053 (2)	0.67664 (5)	0.0306 (3)
N5	0.64072 (15)	0.8410 (2)	0.75816 (6)	0.0437 (4)
N6	0.60734 (16)	0.5800 (2)	0.72650 (7)	0.0460 (4)
N7	0.32868 (12)	0.4509 (2)	0.64962 (6)	0.0371 (4)
N8	0.51533 (15)	0.3535 (2)	0.58614 (8)	0.0466 (4)
C1	0.40689 (15)	0.8333 (3)	0.52831 (7)	0.0351 (4)
H1	0.4624	0.7805	0.5192	0.042*
C2	0.34156 (16)	0.9258 (3)	0.49524 (7)	0.0415 (5)
H2	0.3512	0.9366	0.4641	0.050*
C3	0.26084 (16)	1.0021 (3)	0.51044 (7)	0.0418 (5)
H3	0.2154	1.0662	0.4888	0.050*
C4	0.31217 (13)	0.8944 (3)	0.58546 (7)	0.0329 (4)
C5	0.56075 (18)	0.9717 (3)	0.67104 (8)	0.0447 (5)
H5	0.5335	1.0169	0.6413	0.054*
C6	0.6010 (2)	1.0766 (3)	0.70754 (10)	0.0586 (6)
H6	0.6024	1.1916	0.7033	0.070*
C7	0.63959 (19)	1.0039 (3)	0.75104 (8)	0.0534 (6)
H7	0.6661	1.0729	0.7766	0.064*
C8	0.60164 (13)	0.7461 (3)	0.72035 (6)	0.0317 (4)
H11	0.6657 (17)	0.789 (3)	0.5994 (9)	0.061 (8)*
H12	0.653 (2)	0.640 (2)	0.5780 (11)	0.067 (9)*
H31	0.3355 (18)	0.817 (3)	0.6501 (8)	0.053 (8)*
H32	0.2393 (12)	0.920 (3)	0.6356 (10)	0.057 (8)*
H61	0.567 (2)	0.515 (3)	0.7066 (9)	0.074 (9)*
H62	0.624 (2)	0.548 (4)	0.7560 (5)	0.071 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.02802 (13)	0.03286 (14)	0.02437 (13)	0.00355 (8)	0.00208 (8)	−0.00019 (8)
O1	0.0338 (7)	0.0452 (8)	0.0339 (7)	−0.0098 (6)	0.0044 (5)	−0.0037 (6)
O2	0.0895 (14)	0.1073 (18)	0.0386 (9)	−0.0538 (13)	−0.0145 (9)	0.0059 (10)
O3	0.0787 (14)	0.0756 (14)	0.0671 (13)	−0.0275 (10)	0.0110 (11)	0.0237 (10)
O4	0.0554 (10)	0.0468 (10)	0.1130 (18)	0.0005 (8)	−0.0180 (11)	0.0186 (11)
O5	0.0691 (11)	0.0716 (12)	0.0484 (10)	−0.0027 (9)	0.0233 (8)	−0.0121 (9)
O6	0.1327 (19)	0.0331 (9)	0.0651 (12)	0.0095 (10)	0.0380 (12)	−0.0043 (9)
O1W	0.0294 (7)	0.0403 (8)	0.0446 (8)	−0.0014 (6)	0.0102 (6)	−0.0080 (7)
N1	0.0258 (7)	0.0392 (9)	0.0245 (7)	0.0043 (6)	0.0032 (6)	0.0006 (6)
N2	0.0365 (8)	0.0476 (10)	0.0336 (8)	0.0150 (7)	0.0028 (7)	0.0005 (7)
N3	0.0460 (10)	0.0729 (13)	0.0310 (9)	0.0265 (10)	0.0133 (8)	0.0088 (9)
N4	0.0319 (7)	0.0340 (8)	0.0257 (7)	−0.0031 (6)	0.0051 (6)	0.0003 (6)
N5	0.0488 (10)	0.0522 (11)	0.0279 (8)	−0.0134 (8)	0.0022 (7)	−0.0063 (7)
N6	0.0556 (11)	0.0426 (10)	0.0327 (9)	−0.0036 (8)	−0.0089 (8)	0.0065 (8)
N7	0.0328 (8)	0.0439 (9)	0.0345 (8)	−0.0068 (7)	0.0066 (6)	0.0001 (7)
N8	0.0512 (11)	0.0366 (10)	0.0561 (12)	0.0037 (8)	0.0210 (9)	−0.0023 (8)
C1	0.0344 (9)	0.0444 (11)	0.0272 (9)	0.0067 (8)	0.0075 (7)	0.0022 (7)
C2	0.0451 (11)	0.0533 (13)	0.0256 (9)	0.0084 (9)	0.0056 (8)	0.0066 (9)
C3	0.0412 (10)	0.0475 (12)	0.0330 (10)	0.0103 (9)	−0.0018 (8)	0.0042 (9)
C4	0.0296 (9)	0.0401 (10)	0.0281 (9)	0.0053 (7)	0.0030 (7)	−0.0011 (7)
C5	0.0589 (13)	0.0350 (11)	0.0386 (11)	−0.0020 (9)	0.0055 (9)	0.0039 (9)
C6	0.0835 (18)	0.0343 (12)	0.0553 (14)	−0.0100 (11)	0.0072 (13)	−0.0061 (10)
C7	0.0634 (14)	0.0536 (14)	0.0417 (12)	−0.0178 (12)	0.0068 (10)	−0.0162 (11)
C8	0.0287 (8)	0.0404 (11)	0.0252 (8)	−0.0058 (7)	0.0035 (7)	−0.0001 (7)

Geometric parameters (Å, º) top

Zn1—N1	2.0583 (15)	N3—H31	0.869 (10)
Zn1—N4	2.0740 (16)	N3—H32	0.864 (10)
Zn1—O1W	2.0782 (14)	N4—C5	1.343 (3)
Zn1—O5	2.214 (2)	N4—C8	1.353 (2)
Zn1—O1	2.2117 (14)	N5—C7	1.320 (3)
Zn1—O4	2.313 (2)	N5—C8	1.341 (2)
O1—N7	1.273 (2)	N6—C8	1.342 (3)
O2—N7	1.215 (2)	N6—H61	0.871 (10)
O3—N7	1.218 (3)	N6—H62	0.869 (10)
O4—N8	1.235 (3)	C1—C2	1.369 (3)
O5—N8	1.274 (3)	C1—H1	0.9300
O6—N8	1.209 (2)	C2—C3	1.376 (3)
O1W—H11	0.831 (10)	C2—H2	0.9300
O1W—H12	0.840 (10)	C3—H3	0.9300
N1—C1	1.348 (2)	C5—C6	1.366 (3)
N1—C4	1.355 (2)	C5—H5	0.9300
N2—C3	1.326 (3)	C6—C7	1.379 (4)
N2—C4	1.351 (2)	C6—H6	0.9300
N3—C4	1.336 (3)	C7—H7	0.9300

N1—Zn1—N4	106.55 (6)	C8—N6—H62	115 (2)
N1—Zn1—O1W	95.52 (6)	H61—N6—H62	118 (3)
N4—Zn1—O1W	91.68 (6)	O3—N7—O2	121.54 (19)
N1—Zn1—O5	144.20 (7)	O3—N7—O1	119.02 (18)
N4—Zn1—O5	108.93 (7)	O2—N7—O1	119.28 (18)
O1W—Zn1—O5	88.09 (6)	O6—N8—O4	122.8 (2)
N1—Zn1—O1	99.66 (6)	O6—N8—O5	122.1 (2)
N4—Zn1—O1	84.11 (6)	O4—N8—O5	115.1 (2)
O1W—Zn1—O1	164.82 (6)	N1—C1—C2	122.55 (18)
O5—Zn1—O1	79.56 (6)	N1—C1—H1	118.7
N1—Zn1—O4	89.25 (6)	C2—C1—H1	118.7
N4—Zn1—O4	163.88 (6)	C1—C2—C3	116.67 (19)
O1W—Zn1—O4	83.45 (7)	C1—C2—H2	121.7
O5—Zn1—O4	55.71 (7)	C3—C2—H2	121.7
O1—Zn1—O4	96.60 (7)	N2—C3—C2	122.81 (18)
N7—O1—Zn1	125.05 (12)	N2—C3—H3	118.6
N8—O4—Zn1	92.60 (16)	C2—C3—H3	118.6
N8—O5—Zn1	96.21 (14)	N3—C4—N2	117.25 (17)
Zn1—O1W—H11	117 (2)	N3—C4—N1	119.20 (17)
Zn1—O1W—H12	113 (2)	N2—C4—N1	123.53 (17)
H11—O1W—H12	106 (3)	N4—C5—C6	122.2 (2)
C1—N1—C4	116.87 (16)	N4—C5—H5	118.9
C1—N1—Zn1	116.11 (12)	C6—C5—H5	118.9
C4—N1—Zn1	126.99 (13)	C5—C6—C7	116.8 (2)
C3—N2—C4	117.57 (17)	C5—C6—H6	121.6
C4—N3—H31	119.3 (18)	C7—C6—H6	121.6
C4—N3—H32	117.1 (19)	N5—C7—C6	123.2 (2)
H31—N3—H32	121 (3)	N5—C7—H7	118.4
C5—N4—C8	116.43 (17)	C6—C7—H7	118.4
C5—N4—Zn1	116.84 (13)	N6—C8—N5	117.00 (17)
C8—N4—Zn1	126.66 (13)	N6—C8—N4	118.12 (17)
C7—N5—C8	116.47 (19)	N5—C8—N4	124.86 (19)
C8—N6—H61	120 (2)

N1—Zn1—O1—N7	72.86 (16)	O5—Zn1—N4—C8	−19.60 (17)
N4—Zn1—O1—N7	178.70 (16)	O1—Zn1—N4—C8	57.21 (15)
O1W—Zn1—O1—N7	−106.8 (2)	O4—Zn1—N4—C8	−36.2 (3)
O5—Zn1—O1—N7	−70.77 (15)	Zn1—O1—N7—O3	150.33 (18)
O4—Zn1—O1—N7	−17.50 (16)	Zn1—O1—N7—O2	−34.3 (3)
N1—Zn1—O4—N8	−168.46 (15)	Zn1—O4—N8—O6	173.3 (2)
N4—Zn1—O4—N8	22.8 (4)	Zn1—O4—N8—O5	−5.9 (2)
O1W—Zn1—O4—N8	95.89 (15)	Zn1—O5—N8—O6	−173.0 (2)
O5—Zn1—O4—N8	3.73 (13)	Zn1—O5—N8—O4	6.2 (2)
O1—Zn1—O4—N8	−68.82 (15)	C4—N1—C1—C2	0.0 (3)
N1—Zn1—O5—N8	9.79 (19)	Zn1—N1—C1—C2	178.16 (17)
N4—Zn1—O5—N8	−178.14 (12)	N1—C1—C2—C3	0.3 (3)
O1W—Zn1—O5—N8	−87.01 (13)	C4—N2—C3—C2	0.0 (3)
O1—Zn1—O5—N8	101.86 (13)	C1—C2—C3—N2	−0.3 (4)
O4—Zn1—O5—N8	−3.63 (13)	C3—N2—C4—N3	178.6 (2)
N4—Zn1—N1—C1	126.33 (14)	C3—N2—C4—N1	0.4 (3)
O1W—Zn1—N1—C1	32.92 (15)	C1—N1—C4—N3	−178.6 (2)
O5—Zn1—N1—C1	−61.49 (19)	Zn1—N1—C4—N3	3.6 (3)
O1—Zn1—N1—C1	−147.00 (14)	C1—N1—C4—N2	−0.4 (3)
O4—Zn1—N1—C1	−50.43 (15)	Zn1—N1—C4—N2	−178.24 (15)
N4—Zn1—N1—C4	−55.78 (17)	C8—N4—C5—C6	−1.3 (3)
O1W—Zn1—N1—C4	−149.19 (16)	Zn1—N4—C5—C6	−178.4 (2)
O5—Zn1—N1—C4	116.40 (17)	N4—C5—C6—C7	−0.6 (4)
O1—Zn1—N1—C4	30.90 (17)	C8—N5—C7—C6	−0.1 (4)
O4—Zn1—N1—C4	127.46 (17)	C5—C6—C7—N5	1.3 (4)
N1—Zn1—N4—C5	−27.69 (17)	C7—N5—C8—N6	176.5 (2)
O1W—Zn1—N4—C5	68.58 (16)	C7—N5—C8—N4	−2.1 (3)
O5—Zn1—N4—C5	157.14 (15)	C5—N4—C8—N6	−175.85 (19)
O1—Zn1—N4—C5	−126.05 (16)	Zn1—N4—C8—N6	0.9 (3)
O4—Zn1—N4—C5	140.6 (3)	C5—N4—C8—N5	2.8 (3)
N1—Zn1—N4—C8	155.57 (14)	Zn1—N4—C8—N5	179.52 (15)
O1W—Zn1—N4—C8	−108.16 (15)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H11···O2ⁱ	0.83 (1)	1.99 (2)	2.776 (2)	158 (3)
O1w—H12···N2ⁱⁱ	0.84 (1)	1.94 (1)	2.754 (2)	165 (3)
N3—H31···O1	0.87 (1)	2.23 (2)	2.989 (3)	146 (2)
N3—H32···O5ⁱⁱⁱ	0.86 (1)	2.34 (2)	3.133 (3)	152 (3)
N6—H61···O1	0.87 (1)	2.37 (3)	3.010 (2)	131 (3)
N6—H61···O5	0.87 (1)	2.43 (2)	3.122 (3)	137 (3)
N6—H62···O1^iv	0.87 (1)	2.41 (2)	3.192 (2)	150 (3)
N6—H62···O3^iv	0.87 (1)	2.45 (2)	3.265 (3)	156 (3)

Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+1/2, y−1/2, z; (iii) x−1/2, y+1/2, z; (iv) −x+1, y, −z+3/2.

Experimental details

Crystal data
Chemical formula	[Zn(NO₃)₂(C₄H₅N₃)₂(H₂O)]
M_r	397.63
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	293
a, b, c (Å)	13.2742 (4), 8.0142 (2), 28.6204 (7)
β (°)	101.335 (1)
V (Å³)	2985.31 (14)
Z	8
Radiation type	Mo Kα
µ (mm⁻¹)	1.70
Crystal size (mm)	0.22 × 0.18 × 0.12

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.706, 0.822
No. of measured, independent and observed [I > 2σ(I)] reflections	14113, 3401, 3006
R_int	0.039
(sin θ/λ)_max (Å⁻¹)	0.648

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.030, 0.081, 1.04
No. of reflections	3401
No. of parameters	241
No. of restraints	6
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.40, −0.43

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC and Rigaku, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H11···O2ⁱ	0.83 (1)	1.99 (2)	2.776 (2)	158 (3)
O1w—H12···N2ⁱⁱ	0.84 (1)	1.94 (1)	2.754 (2)	165 (3)
N3—H31···O1	0.87 (1)	2.23 (2)	2.989 (3)	146 (2)
N3—H32···O5ⁱⁱⁱ	0.86 (1)	2.34 (2)	3.133 (3)	152 (3)
N6—H61···O1	0.87 (1)	2.37 (3)	3.010 (2)	131 (3)
N6—H61···O5	0.87 (1)	2.43 (2)	3.122 (3)	137 (3)
N6—H62···O1^iv	0.87 (1)	2.41 (2)	3.192 (2)	150 (3)
N6—H62···O3^iv	0.87 (1)	2.45 (2)	3.265 (3)	156 (3)

Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+1/2, y−1/2, z; (iii) x−1/2, y+1/2, z; (iv) −x+1, y, −z+3/2.

Acknowledgements

We thank the Key Project of the Natural Science Foundation of Heilongjiang Province (No. ZD200903), the Innovation Team of the Education Bureau of Heilongjiang Province (No. 2010 t d03), Heilongjiang University and the University of Malaya for supporting this study.

References

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