Bis(2-amino­pyrimidine-κN 1)diaqua­dinitrato-κO;κ2 O,O′-cadmium(II) monohydrate

Xi-Shi Tai; Yi-Min Feng; Lin-Tong Wang

doi:10.1107/S1600536808006521

. 2008 Mar 14;64(Pt 4):m537. doi: 10.1107/S1600536808006521

Bis(2-aminopyrimidine-κN ¹)diaquadinitrato-κO;κ² O,O′-cadmium(II) monohydrate

Xi-Shi Tai ^a,^*, Yi-Min Feng ^a, Lin-Tong Wang ^a

PMCID: PMC2960974 PMID: 21201997

Abstract

In the title compound, [Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O, the Cd atom is seven-coordinated by two 2-aminopyrimidine molecules, two water molecules, one bidentate nitrate anion and one monodentate nitrate anion. A network of N—H⋯O, N—H⋯N and O—H⋯O hydrogen bonds helps to consolidate the crystal structure.

Related literature

For related literature, see: Cui et al. (2003 ▶).

Experimental

Crystal data

[Cd(NO₃)₂(C₄H₅N₃)₂(H₂O)₂]·H₂O
M _r = 480.69
Monoclinic,
a = 13.451 (2) Å
b = 7.8692 (14) Å
c = 16.699 (3) Å
β = 101.330 (2)°
V = 1733.2 (5) Å³
Z = 4
Mo Kα radiation
μ = 1.32 mm⁻¹
T = 298 (2) K
0.57 × 0.47 × 0.34 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T _min = 0.519, T _max = 0.662
9748 measured reflections
3771 independent reflections
3209 reflections with I > 2σ(I)
R _int = 0.046

Refinement

R[F ² > 2σ(F ²)] = 0.029
wR(F ²) = 0.079
S = 1.04
3771 reflections
236 parameters
H-atom parameters constrained
Δρ_max = 0.83 e Å⁻³
Δρ_min = −0.99 e Å⁻³

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808006521/hb2693sup1.cif

e-64-0m537-sup1.cif^{(21.2KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808006521/hb2693Isup2.hkl

e-64-0m537-Isup2.hkl^{(184.9KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Selected bond lengths (Å).

Cd1—O7	2.3009 (19)
Cd1—O8	2.335 (2)
Cd1—N1	2.361 (3)
Cd1—N4	2.399 (3)
Cd1—O4	2.407 (2)
Cd1—O2	2.512 (2)
Cd1—O1	2.640 (3)

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Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O5ⁱ	0.86	2.29	3.105 (4)	158
N3—H3B⋯O7	0.86	2.10	2.945 (4)	167
N6—H6A⋯N5ⁱⁱ	0.86	2.20	3.054 (4)	170
N6—H6B⋯O2	0.86	2.19	2.931 (4)	144
N6—H6B⋯O3ⁱⁱⁱ	0.86	2.52	3.171 (4)	133
O7—H7A⋯O9^iv	0.85	1.94	2.787 (3)	178
O7—H7B⋯O9^v	0.85	1.87	2.724 (3)	178
O8—H8A⋯O3^vi	0.85	1.97	2.820 (3)	176
O8—H8B⋯O3ⁱⁱⁱ	0.85	2.09	2.936 (3)	176
O9—H9A⋯O5^iv	0.85	2.44	3.255 (3)	162
O9—H9A⋯O7^iv	0.85	2.28	2.787 (3)	119
O9—H9B⋯O6^vii	0.85	1.99	2.809 (4)	161

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Symmetry codes: (i) Inline graphic ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .

Acknowledgments

The authors thank the National Natural Science Foundation of China (20671073), the National Natural Science Foundation of Shandong, the Science and Technology Foundation of Weifang and Weifang University for research grants.

supplementary crystallographic information

Comment

As part of the ongoing studies (Cui et al., 2003) of the coordination chemistry of Cd(II) ion, we now report the synthesis and structure of the title compound, (I), (Fig. 1).

The Cd atom in (I) is seven-coordinate with two N-donor 2-aminopyrimidine molecules, two water molecules and one bidentate NO₃^- and one monodentate NO₃^- ions (Table 1). The coordination polyhedron around Cd is a distorted pengonal bipyramidal with the N atoms in the axial positions [N1—Cd1—N4 = 164.13 (9)°]. The dihedral angle between the aromatic ring planes is 33.76 (17)°.

A network of N—H···O, N—H···N and O—H···O hydrogen bonds (Table 2) helps to establish the structure of (I).

Experimental

A solution of 0.5 mmol C d(NO₃)₂.4H₂O in 10 ml 95% ethanol was added to a solution of 1.0 mmol 2-aminopyrimidine in 10 ml e thanol at room temperature. The mixture was refluxed for 2 h with stirring, then the resulting precipitate was filtered, washed, and dried in vacuo over P₄O₁₀ for 48 h. Colourless blocks of (I) were recrystallized from methanol at room temperature.