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ISSN: 2056-9890

Bis(2-amino­pyrimidine-κN1)di­aqua­dinitrato-κO;κ2O,O′-cadmium(II) monohydrate

aDepartment of Chemistry and Chemical Engineering, Weifang University, Weifang 261061, People's Republic of China
*Correspondence e-mail: taixishi@lzu.edu.cn

(Received 17 January 2008; accepted 8 March 2008; online 14 March 2008)

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[Cui, Y., Ngo, L. H., White, P. S. & Lin, W. B. (2003). Inorg. Chem. 42, 652-660.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(NO3)2(C4H5N3)2(H2O)2]·H2O

  • Mr = 480.69

  • Monoclinic, P 21 /c

  • 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[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.519, Tmax = 0.662

  • 9748 measured reflections

  • 3771 independent reflections

  • 3209 reflections with I > 2σ(I)

  • Rint = 0.046

Refinement
  • R[F2 > 2σ(F2)] = 0.029

  • wR(F2) = 0.079

  • S = 1.04

  • 3771 reflections

  • 236 parameters

  • H-atom parameters constrained

  • Δρmax = 0.83 e Å−3

  • Δρmin = −0.99 e Å−3

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)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA 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⋯O9iv 0.85 1.94 2.787 (3) 178
O7—H7B⋯O9v 0.85 1.87 2.724 (3) 178
O8—H8A⋯O3vi 0.85 1.97 2.820 (3) 176
O8—H8B⋯O3iii 0.85 2.09 2.936 (3) 176
O9—H9A⋯O5iv 0.85 2.44 3.255 (3) 162
O9—H9A⋯O7iv 0.85 2.28 2.787 (3) 119
O9—H9B⋯O6vii 0.85 1.99 2.809 (4) 161
Symmetry codes: (i) -x, -y, -z; (ii) -x+1, -y, -z+1; (iii) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iv) -x, -y+1, -z+1; (v) [x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]; (vi) x, y+1, z; (vii) [x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2000[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2000[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.

Supporting information


Comment top

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).

Related literature top

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

Experimental top

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.

Refinement top

The H atoms were placed geometrically (C—H = 0.93–0.96 Å, O—H = 0.82 Å, N—H = 0.86 Å) and refined as riding with Uiso(H) = 1.2Ueq(carrier) or 1.5Ueq(methyl C). Some short H···H contacts arise from this geometrical placement scheme and the positions of the water H atoms should be regarded as less certain.

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); 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 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the complex ion in (I) showing 50% displacement ellipsoids for the non-hydrogen atoms. Hydrogen bonds are indicated by double-dashed lines.
Bis(2-aminopyrimidine-κN1)diaquadinitrato-κO;κ2O,O'-cadmium(II) monohydrate top
Crystal data top
[Cd(NO3)2(C4H5N3)2(H2O)2]·H2OF(000) = 960
Mr = 480.69Dx = 1.842 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 6206 reflections
a = 13.451 (2) Åθ = 2.6–28.2°
b = 7.8692 (14) ŵ = 1.32 mm1
c = 16.699 (3) ÅT = 298 K
β = 101.330 (2)°Block, colourless
V = 1733.2 (5) Å30.57 × 0.47 × 0.34 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
3771 independent reflections
Radiation source: fine-focus sealed tube3209 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
ω scansθmax = 27.0°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1617
Tmin = 0.519, Tmax = 0.662k = 109
9748 measured reflectionsl = 2117
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.030H-atom parameters constrained
wR(F2) = 0.079 w = 1/[σ2(Fo2) + (0.0376P)2 + 0.7065P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
3771 reflectionsΔρmax = 0.83 e Å3
236 parametersΔρmin = 0.99 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0486 (12)
Crystal data top
[Cd(NO3)2(C4H5N3)2(H2O)2]·H2OV = 1733.2 (5) Å3
Mr = 480.69Z = 4
Monoclinic, P21/cMo Kα radiation
a = 13.451 (2) ŵ = 1.32 mm1
b = 7.8692 (14) ÅT = 298 K
c = 16.699 (3) Å0.57 × 0.47 × 0.34 mm
β = 101.330 (2)°
Data collection top
Bruker SMART CCD
diffractometer
3771 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
3209 reflections with I > 2σ(I)
Tmin = 0.519, Tmax = 0.662Rint = 0.046
9748 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.079H-atom parameters constrained
S = 1.04Δρmax = 0.83 e Å3
3771 reflectionsΔρmin = 0.99 e Å3
236 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.247663 (13)0.03671 (3)0.205049 (12)0.02590 (11)
N10.26466 (19)0.0114 (4)0.06883 (17)0.0349 (6)
N20.2023 (2)0.0805 (4)0.07156 (17)0.0471 (7)
N30.10954 (19)0.1429 (4)0.02583 (17)0.0441 (7)
H3A0.06370.18510.01220.053*
H3B0.10100.14330.07550.053*
N40.26970 (18)0.0332 (3)0.35116 (16)0.0326 (6)
N50.3562 (2)0.0073 (4)0.49009 (17)0.0452 (7)
N60.4438 (2)0.0069 (5)0.38605 (19)0.0649 (11)
H6A0.49830.02060.42230.078*
H6B0.44680.00500.33510.078*
N70.36446 (17)0.2853 (3)0.22553 (16)0.0343 (6)
N80.10409 (17)0.3297 (3)0.14881 (17)0.0349 (6)
O10.27101 (15)0.2961 (4)0.21618 (17)0.0569 (7)
O20.40409 (16)0.1442 (3)0.21968 (15)0.0416 (5)
O30.41920 (17)0.4123 (3)0.2418 (2)0.0610 (8)
O40.16425 (16)0.3041 (3)0.21572 (16)0.0496 (6)
O50.0921 (2)0.2158 (3)0.09573 (16)0.0580 (7)
O60.0575 (2)0.4627 (3)0.13678 (18)0.0554 (7)
O70.09014 (14)0.0842 (3)0.19628 (13)0.0323 (5)
H7A0.04300.01550.20140.039*
H7B0.08380.17320.22360.039*
O80.37736 (15)0.2381 (3)0.21821 (16)0.0471 (6)
H8A0.38660.34450.22460.056*
H8B0.43480.18930.22930.056*
O90.06716 (14)0.8659 (3)0.78566 (13)0.0373 (5)
H9A0.01600.85740.80830.045*
H9B0.05010.92170.74150.045*
C10.1937 (2)0.0771 (4)0.00777 (19)0.0346 (7)
C20.2866 (3)0.0177 (5)0.0896 (2)0.0549 (10)
H20.29370.01730.14390.066*
C30.3639 (3)0.0467 (5)0.0314 (3)0.0543 (10)
H30.42340.08800.04480.065*
C40.3488 (2)0.0470 (5)0.0473 (2)0.0473 (9)
H40.39990.09020.08800.057*
C50.3540 (2)0.0118 (4)0.40915 (19)0.0347 (7)
C60.2691 (3)0.0261 (5)0.5134 (2)0.0506 (9)
H60.26840.02180.56900.061*
C70.1779 (2)0.0521 (5)0.4590 (2)0.0476 (9)
H70.11720.06700.47680.057*
C80.1826 (2)0.0548 (4)0.3780 (2)0.0390 (8)
H80.12310.07210.33990.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02132 (13)0.02807 (15)0.02691 (14)0.00027 (7)0.00130 (8)0.00120 (8)
N10.0284 (12)0.0439 (15)0.0309 (14)0.0010 (11)0.0027 (10)0.0027 (12)
N20.0498 (16)0.0603 (19)0.0316 (15)0.0003 (14)0.0091 (12)0.0078 (15)
N30.0411 (14)0.0565 (19)0.0344 (14)0.0135 (13)0.0068 (11)0.0118 (14)
N40.0259 (11)0.0400 (15)0.0300 (13)0.0013 (10)0.0007 (10)0.0027 (11)
N50.0373 (14)0.068 (2)0.0273 (14)0.0051 (13)0.0008 (11)0.0018 (14)
N60.0285 (14)0.135 (3)0.0289 (15)0.0179 (16)0.0006 (12)0.0009 (18)
N70.0295 (12)0.0305 (14)0.0426 (15)0.0048 (10)0.0067 (10)0.0004 (12)
N80.0287 (11)0.0337 (14)0.0438 (15)0.0006 (11)0.0109 (11)0.0013 (12)
O10.0241 (10)0.0641 (18)0.083 (2)0.0028 (11)0.0109 (11)0.0149 (15)
O20.0442 (11)0.0270 (12)0.0487 (14)0.0064 (9)0.0025 (10)0.0000 (10)
O30.0417 (13)0.0315 (13)0.112 (3)0.0132 (11)0.0204 (14)0.0121 (15)
O40.0369 (11)0.0470 (14)0.0571 (15)0.0023 (10)0.0096 (10)0.0069 (12)
O50.0936 (19)0.0413 (14)0.0451 (15)0.0025 (13)0.0288 (14)0.0077 (12)
O60.0562 (15)0.0451 (15)0.0617 (18)0.0282 (12)0.0039 (13)0.0021 (13)
O70.0255 (9)0.0335 (11)0.0384 (11)0.0016 (8)0.0069 (8)0.0045 (10)
O80.0296 (10)0.0326 (12)0.0763 (18)0.0078 (9)0.0038 (10)0.0030 (12)
O90.0358 (10)0.0433 (13)0.0343 (11)0.0034 (9)0.0103 (9)0.0027 (10)
C10.0370 (15)0.0350 (17)0.0305 (15)0.0058 (12)0.0033 (12)0.0055 (13)
C20.059 (2)0.073 (3)0.0362 (19)0.0019 (19)0.0197 (17)0.0019 (19)
C30.0426 (19)0.076 (3)0.048 (2)0.0033 (17)0.0194 (16)0.001 (2)
C40.0312 (16)0.066 (3)0.044 (2)0.0030 (15)0.0043 (14)0.0048 (18)
C50.0278 (14)0.0475 (18)0.0265 (15)0.0022 (13)0.0005 (12)0.0014 (14)
C60.050 (2)0.076 (3)0.0254 (16)0.0004 (18)0.0075 (15)0.0066 (17)
C70.0344 (16)0.072 (3)0.0373 (18)0.0029 (15)0.0101 (14)0.0116 (18)
C80.0235 (14)0.055 (2)0.0368 (17)0.0013 (13)0.0023 (12)0.0070 (15)
Geometric parameters (Å, º) top
Cd1—O72.3009 (19)N7—O31.239 (3)
Cd1—O82.335 (2)N7—O21.244 (3)
Cd1—N12.361 (3)N8—O61.216 (3)
Cd1—N42.399 (3)N8—O51.249 (3)
Cd1—O42.407 (2)N8—O41.260 (3)
Cd1—O22.512 (2)O7—H7A0.8500
Cd1—O12.640 (3)O7—H7B0.8500
N1—C41.335 (4)O8—H8A0.8500
N1—C11.355 (4)O8—H8B0.8501
N2—C21.324 (5)O9—H9A0.8500
N2—C11.353 (4)O9—H9B0.8500
N3—C11.332 (4)C2—C31.373 (6)
N3—H3A0.8600C2—H20.9300
N3—H3B0.8600C3—C41.370 (5)
N4—C81.345 (4)C3—H30.9300
N4—C51.349 (4)C4—H40.9300
N5—C61.315 (4)C6—C71.390 (5)
N5—C51.346 (4)C6—H60.9300
N6—C51.347 (4)C7—C81.366 (5)
N6—H6A0.8600C7—H70.9300
N6—H6B0.8600C8—H80.9300
N7—O11.239 (3)
O7—Cd1—O8161.47 (8)O6—N8—O5120.7 (3)
O7—Cd1—N197.74 (8)O6—N8—O4120.3 (3)
O8—Cd1—N189.28 (9)O5—N8—O4119.0 (3)
O7—Cd1—N489.33 (8)N7—O1—Cd192.53 (19)
O8—Cd1—N488.35 (9)N7—O2—Cd198.61 (16)
N1—Cd1—N4164.13 (9)N8—O4—Cd1107.6 (2)
O7—Cd1—O485.94 (8)Cd1—O7—H7A115.3
O8—Cd1—O475.54 (8)Cd1—O7—H7B119.7
N1—Cd1—O4110.25 (9)H7A—O7—H7B108.3
N4—Cd1—O484.32 (9)Cd1—O8—H8A140.2
O7—Cd1—O2121.01 (7)Cd1—O8—H8B110.1
O8—Cd1—O277.26 (8)H8A—O8—H8B108.3
N1—Cd1—O276.42 (8)H9A—O9—H9B108.8
N4—Cd1—O287.76 (8)N3—C1—N2117.0 (3)
O4—Cd1—O2151.84 (7)N3—C1—N1118.8 (3)
O7—Cd1—O171.92 (7)N2—C1—N1124.2 (3)
O8—Cd1—O1126.19 (7)N2—C2—C3122.7 (4)
N1—Cd1—O182.89 (9)N2—C2—H2118.6
N4—Cd1—O185.87 (9)C3—C2—H2118.6
O4—Cd1—O1155.85 (7)C4—C3—C2116.4 (3)
O2—Cd1—O149.10 (6)C4—C3—H3121.8
C4—N1—C1116.0 (3)C2—C3—H3121.8
C4—N1—Cd1116.9 (2)N1—C4—C3123.4 (3)
C1—N1—Cd1126.8 (2)N1—C4—H4118.3
C2—N2—C1117.2 (3)C3—C4—H4118.3
C1—N3—H3A120.0N5—C5—N6116.1 (3)
C1—N3—H3B120.0N5—C5—N4125.0 (3)
H3A—N3—H3B120.0N6—C5—N4118.9 (3)
C8—N4—C5116.1 (3)N5—C6—C7123.1 (3)
C8—N4—Cd1113.3 (2)N5—C6—H6118.4
C5—N4—Cd1130.5 (2)C7—C6—H6118.4
C6—N5—C5116.7 (3)C8—C7—C6116.3 (3)
C5—N6—H6A120.0C8—C7—H7121.9
C5—N6—H6B120.0C6—C7—H7121.9
H6A—N6—H6B120.0N4—C8—C7122.8 (3)
O1—N7—O3121.1 (3)N4—C8—H8118.6
O1—N7—O2119.4 (3)C7—C8—H8118.6
O3—N7—O2119.5 (2)
O7—Cd1—N1—C4178.2 (2)O8—Cd1—O2—N7172.1 (2)
O8—Cd1—N1—C415.4 (3)N1—Cd1—O2—N795.49 (19)
N4—Cd1—N1—C466.0 (5)N4—Cd1—O2—N783.32 (19)
O4—Cd1—N1—C489.7 (3)O4—Cd1—O2—N7156.87 (19)
O2—Cd1—N1—C461.7 (2)O1—Cd1—O2—N73.15 (17)
O1—Cd1—N1—C4111.3 (2)O6—N8—O4—Cd1175.1 (2)
O7—Cd1—N1—C15.2 (3)O5—N8—O4—Cd15.9 (3)
O8—Cd1—N1—C1157.6 (3)O7—Cd1—O4—N865.67 (19)
N4—Cd1—N1—C1121.0 (3)O8—Cd1—O4—N8114.8 (2)
O4—Cd1—N1—C183.3 (3)N1—Cd1—O4—N831.1 (2)
O2—Cd1—N1—C1125.4 (3)N4—Cd1—O4—N8155.4 (2)
O1—Cd1—N1—C175.8 (3)O2—Cd1—O4—N8130.22 (19)
O7—Cd1—N4—C832.6 (2)O1—Cd1—O4—N888.9 (3)
O8—Cd1—N4—C8129.0 (2)C2—N2—C1—N3178.9 (3)
N1—Cd1—N4—C8149.4 (3)C2—N2—C1—N11.2 (5)
O4—Cd1—N4—C853.4 (2)C4—N1—C1—N3177.6 (3)
O2—Cd1—N4—C8153.7 (2)Cd1—N1—C1—N39.4 (4)
O1—Cd1—N4—C8104.5 (2)C4—N1—C1—N22.4 (5)
O7—Cd1—N4—C5146.7 (3)Cd1—N1—C1—N2170.6 (2)
O8—Cd1—N4—C551.7 (3)C1—N2—C2—C30.9 (6)
N1—Cd1—N4—C529.8 (5)N2—C2—C3—C41.5 (6)
O4—Cd1—N4—C5127.3 (3)C1—N1—C4—C31.7 (5)
O2—Cd1—N4—C525.6 (3)Cd1—N1—C4—C3172.0 (3)
O1—Cd1—N4—C574.7 (3)C2—C3—C4—N10.1 (6)
O3—N7—O1—Cd1173.5 (3)C6—N5—C5—N6179.7 (4)
O2—N7—O1—Cd15.5 (3)C6—N5—C5—N40.3 (5)
O7—Cd1—O1—N7178.1 (2)C8—N4—C5—N51.3 (5)
O8—Cd1—O1—N72.6 (2)Cd1—N4—C5—N5177.9 (2)
N1—Cd1—O1—N781.30 (19)C8—N4—C5—N6178.6 (3)
N4—Cd1—O1—N787.48 (19)Cd1—N4—C5—N62.1 (5)
O4—Cd1—O1—N7153.7 (2)C5—N5—C6—C71.0 (6)
O2—Cd1—O1—N73.13 (17)N5—C6—C7—C81.0 (6)
O1—N7—O2—Cd15.8 (3)C5—N4—C8—C71.2 (5)
O3—N7—O2—Cd1173.2 (3)Cd1—N4—C8—C7178.1 (3)
O7—Cd1—O2—N74.5 (2)C6—C7—C8—N40.1 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3A···O5i0.862.293.105 (4)158
N3—H3B···O70.862.102.945 (4)167
N6—H6A···N5ii0.862.203.054 (4)170
N6—H6B···O20.862.192.931 (4)144
N6—H6B···O3iii0.862.523.171 (4)133
O7—H7A···O9iv0.851.942.787 (3)178
O7—H7B···O9v0.851.872.724 (3)178
O8—H8A···O3vi0.851.972.820 (3)176
O8—H8B···O3iii0.852.092.936 (3)176
O9—H9A···O5iv0.852.443.255 (3)162
O9—H9A···O7iv0.852.282.787 (3)119
O9—H9B···O6vii0.851.992.809 (4)161
Symmetry codes: (i) x, y, z; (ii) x+1, y, z+1; (iii) x+1, y+1/2, z+1/2; (iv) x, y+1, z+1; (v) x, y+1/2, z1/2; (vi) x, y+1, z; (vii) x, y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formula[Cd(NO3)2(C4H5N3)2(H2O)2]·H2O
Mr480.69
Crystal system, space groupMonoclinic, P21/c
Temperature (K)298
a, b, c (Å)13.451 (2), 7.8692 (14), 16.699 (3)
β (°) 101.330 (2)
V3)1733.2 (5)
Z4
Radiation typeMo Kα
µ (mm1)1.32
Crystal size (mm)0.57 × 0.47 × 0.34
Data collection
DiffractometerBruker SMART CCD
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.519, 0.662
No. of measured, independent and
observed [I > 2σ(I)] reflections
9748, 3771, 3209
Rint0.046
(sin θ/λ)max1)0.639
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.030, 0.079, 1.04
No. of reflections3771
No. of parameters236
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.83, 0.99

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Cd1—O72.3009 (19)Cd1—O42.407 (2)
Cd1—O82.335 (2)Cd1—O22.512 (2)
Cd1—N12.361 (3)Cd1—O12.640 (3)
Cd1—N42.399 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3A···O5i0.862.293.105 (4)158
N3—H3B···O70.862.102.945 (4)167
N6—H6A···N5ii0.862.203.054 (4)170
N6—H6B···O20.862.192.931 (4)144
N6—H6B···O3iii0.862.523.171 (4)133
O7—H7A···O9iv0.851.942.787 (3)178
O7—H7B···O9v0.851.872.724 (3)178
O8—H8A···O3vi0.851.972.820 (3)176
O8—H8B···O3iii0.852.092.936 (3)176
O9—H9A···O5iv0.852.443.255 (3)162
O9—H9A···O7iv0.852.282.787 (3)119
O9—H9B···O6vii0.851.992.809 (4)161
Symmetry codes: (i) x, y, z; (ii) x+1, y, z+1; (iii) x+1, y+1/2, z+1/2; (iv) x, y+1, z+1; (v) x, y+1/2, z1/2; (vi) x, y+1, z; (vii) x, y+3/2, z+1/2.
 

Acknowledgements

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.

References

First citationBruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationCui, Y., Ngo, L. H., White, P. S. & Lin, W. B. (2003). Inorg. Chem. 42, 652–660.  Web of Science CSD CrossRef PubMed CAS Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar

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