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In the title compound, [Cd(NO3)(C7H7N3O3)2(H2O)]NO3, the Cd atom is coordinated by two organic ligands, a water mol­ecule and a nitrate anion. The coordination can be described as distorted penta­gonal bipyramidal. Geometric parameters show that the nitrate anion is coordinated in the bidentate mode. Non-coordinated and bidentate chelating nitrates create hydrogen-bonding networks in the a- and b-axis directions, respectively. Parallel-oriented 4-nitro­benzohydrazides help to establish the packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807051914/pv2039sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807051914/pv2039Isup2.hkl
Contains datablock I

CCDC reference: 669125

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.026
  • wR factor = 0.052
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O1A .. 10.46 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O2A .. 18.39 su
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.02 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O2A - N1A .. 5.56 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1B PLAT420_ALERT_2_C D-H Without Acceptor N12B - H21B ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.31
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

In the title compound, cadmium is coordinated by two p-nitrobenzoylhydrazine molecules, a water molecules and a bidentate chelating nitrate. These ligands create atypical seven coordination sphere around the Cd atom and the geometry around Cd can be described as a pentagonal bipyramid. The Cd—Onitrate bond lenghts difference, Co—O—N angles difference and Co—N—Oterminal are 0.18 Å, 7.9° and 173° respectively, and correlate well with the bidentate mode of the nitrate group (Kleywegt et al., 1985; Dowling et al., 1996). Noncoordinated and bidentate chelating nitrates create hydrogen bonding network in a and b directions, respectively. Interestingly, both oxygen atoms from the –NO2 groups do not participate in hydrogen bonding network. But two parallel-oriented organic ligands help to establish the packing.

Related literature top

For the geometrical studies of the coordination mode of the nitrate anion, see: Kleywegt et al. (1985) and Dowling et al., (1996).

Experimental top

1.8 g (1 mmol) of p-nitrobenzoylhydrazine was dissolved in 50 ml hot ethanol and mixed with 3 ml e thanolic solution of Cd(NO3)2 (3.1 g; 1 mmol). Pale yellow crystals were formed after 24 h, then filtered, washed with ethanol and dried in the air.

Refinement top

All the hydrogen atoms were visible in the difference maps and were included in the refienements with isotropic displacement parameters correlated with the anisotropic displacement parameters of the atoms to which they were bonded [C—H 0.93 Å and Uiso(H) = 1.2Ueq(C)]. The positions of hydrogen atoms from hydrazine group and water molecules were determined from the difference maps and were not refined [Uiso(H) = 1.5Ueq(N, O)].

Structure description top

In the title compound, cadmium is coordinated by two p-nitrobenzoylhydrazine molecules, a water molecules and a bidentate chelating nitrate. These ligands create atypical seven coordination sphere around the Cd atom and the geometry around Cd can be described as a pentagonal bipyramid. The Cd—Onitrate bond lenghts difference, Co—O—N angles difference and Co—N—Oterminal are 0.18 Å, 7.9° and 173° respectively, and correlate well with the bidentate mode of the nitrate group (Kleywegt et al., 1985; Dowling et al., 1996). Noncoordinated and bidentate chelating nitrates create hydrogen bonding network in a and b directions, respectively. Interestingly, both oxygen atoms from the –NO2 groups do not participate in hydrogen bonding network. But two parallel-oriented organic ligands help to establish the packing.

For the geometrical studies of the coordination mode of the nitrate anion, see: Kleywegt et al. (1985) and Dowling et al., (1996).

Computing details top

Data collection: CrysAlis (Mayer, 2006); cell refinement: CrysAlis (Mayer, 2006); data reduction: CrysAlis (Mayer, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2007).

Figures top
[Figure 1] Fig. 1. Molecular diagram of the title compound; displacement ellipsoids are drawn at 50% probability level.
Aqua(nitrato-κ2O,O')bis(4-nitrobenzohydrazide-κ2N2,O)cadmium(II) nitrate top
Crystal data top
[Cd(NO3)(C7H7N3O3)2(H2O)]NO3Z = 2
Mr = 616.75F(000) = 616
Triclinic, P1Dx = 1.922 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.6112 (5) ÅCell parameters from 4512 reflections
b = 13.1253 (12) Åθ = 3.8–28.7°
c = 14.8985 (13) ŵ = 1.11 mm1
α = 101.314 (8)°T = 293 K
β = 96.944 (7)°Prism, pale yellow
γ = 92.410 (7)°0.52 × 0.38 × 0.27 mm
V = 1065.60 (16) Å3
Data collection top
Kuma KM-4 with CCD area-detector
diffractometer
5431 independent reflections
Radiation source: fine-focus sealed tube4512 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
Detector resolution: 1024x1024 with blocks 2x2, 33.133pixel/mm pixels mm-1θmax = 28.7°, θmin = 3.8°
ω scansh = 75
Absorption correction: numerical
(CrysAlis; Mayer, 2006)
k = 1717
Tmin = 0.732, Tmax = 0.871l = 2019
15437 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052H-atom parameters constrained
S = 0.97 w = 1/[σ2(Fo2) + (0.0267P)2]
where P = (Fo2 + 2Fc2)/3
5431 reflections(Δ/σ)max = 0.002
325 parametersΔρmax = 0.97 e Å3
0 restraintsΔρmin = 0.48 e Å3
Crystal data top
[Cd(NO3)(C7H7N3O3)2(H2O)]NO3γ = 92.410 (7)°
Mr = 616.75V = 1065.60 (16) Å3
Triclinic, P1Z = 2
a = 5.6112 (5) ÅMo Kα radiation
b = 13.1253 (12) ŵ = 1.11 mm1
c = 14.8985 (13) ÅT = 293 K
α = 101.314 (8)°0.52 × 0.38 × 0.27 mm
β = 96.944 (7)°
Data collection top
Kuma KM-4 with CCD area-detector
diffractometer
5431 independent reflections
Absorption correction: numerical
(CrysAlis; Mayer, 2006)
4512 reflections with I > 2σ(I)
Tmin = 0.732, Tmax = 0.871Rint = 0.027
15437 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0260 restraints
wR(F2) = 0.052H-atom parameters constrained
S = 0.97Δρmax = 0.97 e Å3
5431 reflectionsΔρmin = 0.48 e Å3
325 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
Cd10.59006 (2)0.274165 (10)0.565944 (9)0.03011 (5)
C1A0.5103 (3)0.52629 (13)0.81049 (12)0.0261 (4)
C11A0.5625 (3)0.46464 (13)0.71999 (13)0.0290 (4)
O11A0.4313 (2)0.38598 (10)0.68154 (10)0.0407 (3)
N11A0.7531 (3)0.49594 (12)0.68482 (11)0.0348 (4)
H11A0.84370.55270.70470.052*
N12A0.8041 (3)0.43772 (14)0.59929 (12)0.0460 (4)
H21A0.96050.43730.60880.069*
H22A0.76480.47000.55500.069*
C2A0.6575 (3)0.61149 (14)0.86218 (13)0.0330 (4)
H2A0.79390.63390.83980.040*
C3A0.6004 (3)0.66265 (14)0.94665 (13)0.0326 (4)
H3A0.69750.71930.98150.039*
C4A0.3976 (3)0.62799 (13)0.97783 (12)0.0268 (4)
N41A0.3394 (3)0.68027 (12)1.06882 (11)0.0333 (4)
O41A0.1525 (3)0.65143 (12)1.09355 (10)0.0501 (4)
O42A0.4805 (3)0.74886 (12)1.11520 (10)0.0508 (4)
C5A0.2474 (3)0.54486 (14)0.92790 (13)0.0323 (4)
H5A0.10960.52380.95020.039*
C6A0.3066 (3)0.49366 (14)0.84399 (13)0.0318 (4)
H6A0.20880.43690.80980.038*
C1B0.8042 (3)0.06198 (13)0.76333 (12)0.0260 (4)
C11B0.6867 (3)0.12651 (13)0.70058 (11)0.0249 (4)
O11B0.8056 (2)0.19365 (10)0.67342 (9)0.0330 (3)
N11B0.4503 (3)0.10695 (12)0.67616 (11)0.0299 (3)
H11B0.37800.05720.69230.045*
N12B0.3254 (3)0.15387 (12)0.60875 (11)0.0308 (3)
H21B0.28140.10530.56150.046*
H22B0.20580.18280.63230.046*
C2B1.0212 (3)0.10100 (14)0.81649 (13)0.0302 (4)
H2B1.08260.16780.81620.036*
C3B1.1467 (3)0.04045 (14)0.87002 (13)0.0332 (4)
H3B1.29420.06510.90470.040*
C4B1.0468 (3)0.05734 (14)0.87046 (12)0.0297 (4)
N41B1.1799 (3)0.12260 (13)0.92644 (11)0.0364 (4)
O41B1.0684 (3)0.19375 (12)0.94828 (11)0.0521 (4)
O42B1.3962 (3)0.10346 (13)0.94729 (13)0.0647 (5)
C5B0.8303 (3)0.09710 (15)0.82013 (14)0.0345 (4)
H5B0.76690.16300.82250.041*
C6B0.7087 (3)0.03661 (14)0.76572 (13)0.0337 (4)
H6B0.56230.06220.73060.040*
N1A0.8415 (3)0.12829 (13)0.44641 (11)0.0383 (4)
O1A0.9180 (2)0.22135 (10)0.48264 (9)0.0382 (3)
O2A0.6359 (3)0.09945 (13)0.45746 (11)0.0556 (4)
O3A0.9691 (3)0.06939 (14)0.40305 (15)0.0834 (7)
OW10.3449 (2)0.32151 (12)0.45157 (10)0.0459 (4)
HW10.20730.29120.44060.069*
HW20.40940.30290.40510.069*
N1B0.7706 (3)0.32891 (13)0.31690 (12)0.0374 (4)
O1B0.7783 (3)0.40791 (12)0.37923 (11)0.0529 (4)
O2B0.5936 (3)0.26465 (13)0.30181 (11)0.0552 (4)
O3B0.9381 (3)0.31474 (12)0.26942 (12)0.0562 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03195 (8)0.02853 (8)0.03017 (8)0.00387 (5)0.00567 (5)0.00542 (5)
C1A0.0274 (9)0.0229 (8)0.0294 (9)0.0037 (7)0.0061 (7)0.0068 (7)
C11A0.0313 (10)0.0229 (9)0.0334 (10)0.0017 (7)0.0068 (8)0.0056 (8)
O11A0.0430 (8)0.0320 (7)0.0442 (8)0.0111 (6)0.0201 (7)0.0050 (6)
N11A0.0383 (9)0.0304 (8)0.0340 (9)0.0082 (7)0.0136 (7)0.0006 (7)
N12A0.0553 (11)0.0431 (10)0.0381 (10)0.0116 (8)0.0232 (9)0.0023 (8)
C2A0.0301 (10)0.0301 (10)0.0394 (11)0.0027 (8)0.0119 (8)0.0052 (8)
C3A0.0305 (10)0.0265 (9)0.0373 (10)0.0048 (8)0.0043 (8)0.0001 (8)
C4A0.0286 (9)0.0250 (9)0.0275 (9)0.0049 (7)0.0051 (7)0.0052 (7)
N41A0.0385 (9)0.0304 (8)0.0312 (8)0.0016 (7)0.0072 (7)0.0048 (7)
O41A0.0526 (9)0.0513 (9)0.0458 (9)0.0077 (7)0.0255 (7)0.0005 (7)
O42A0.0523 (9)0.0511 (9)0.0396 (8)0.0104 (8)0.0059 (7)0.0104 (7)
C5A0.0291 (10)0.0336 (10)0.0346 (10)0.0044 (8)0.0096 (8)0.0061 (8)
C6A0.0303 (10)0.0304 (9)0.0323 (10)0.0047 (8)0.0041 (8)0.0019 (8)
C1B0.0275 (9)0.0263 (9)0.0238 (8)0.0026 (7)0.0041 (7)0.0038 (7)
C11B0.0254 (9)0.0240 (8)0.0235 (8)0.0023 (7)0.0030 (7)0.0007 (7)
O11B0.0265 (7)0.0380 (7)0.0370 (7)0.0032 (6)0.0007 (6)0.0168 (6)
N11B0.0251 (8)0.0310 (8)0.0353 (8)0.0003 (6)0.0023 (7)0.0124 (7)
N12B0.0247 (8)0.0309 (8)0.0351 (8)0.0037 (6)0.0012 (7)0.0055 (7)
C2B0.0297 (10)0.0258 (9)0.0346 (10)0.0026 (7)0.0012 (8)0.0079 (8)
C3B0.0294 (10)0.0326 (10)0.0348 (10)0.0035 (8)0.0050 (8)0.0071 (8)
C4B0.0320 (10)0.0289 (9)0.0298 (9)0.0050 (8)0.0030 (8)0.0096 (8)
N41B0.0368 (10)0.0339 (9)0.0380 (9)0.0034 (7)0.0030 (8)0.0106 (8)
O41B0.0513 (10)0.0496 (9)0.0636 (10)0.0014 (7)0.0044 (8)0.0336 (8)
O42B0.0421 (10)0.0599 (11)0.0930 (14)0.0023 (8)0.0207 (9)0.0366 (10)
C5B0.0331 (10)0.0282 (10)0.0419 (11)0.0028 (8)0.0011 (9)0.0111 (9)
C6B0.0289 (10)0.0308 (10)0.0387 (11)0.0051 (8)0.0034 (8)0.0070 (8)
N1A0.0405 (10)0.0376 (9)0.0350 (9)0.0023 (8)0.0122 (8)0.0012 (8)
O1A0.0403 (8)0.0327 (7)0.0396 (8)0.0032 (6)0.0084 (6)0.0014 (6)
O2A0.0407 (9)0.0597 (10)0.0580 (10)0.0163 (7)0.0172 (8)0.0108 (8)
O3A0.0816 (14)0.0546 (11)0.1101 (16)0.0039 (10)0.0610 (13)0.0220 (11)
OW10.0313 (8)0.0685 (10)0.0401 (8)0.0015 (7)0.0009 (6)0.0193 (7)
N1B0.0343 (9)0.0400 (10)0.0411 (10)0.0030 (8)0.0015 (8)0.0191 (8)
O1B0.0530 (10)0.0456 (9)0.0582 (10)0.0054 (7)0.0150 (8)0.0026 (8)
O2B0.0460 (9)0.0629 (10)0.0527 (10)0.0268 (8)0.0003 (8)0.0131 (8)
O3B0.0514 (10)0.0489 (9)0.0706 (11)0.0043 (7)0.0279 (9)0.0072 (8)
Geometric parameters (Å, º) top
Cd1—OW12.2590 (14)C1B—C2B1.389 (2)
Cd1—O11A2.3242 (13)C1B—C11B1.495 (2)
Cd1—O11B2.3339 (12)C11B—O11B1.241 (2)
Cd1—N12A2.3489 (17)C11B—N11B1.333 (2)
Cd1—N12B2.3518 (16)N11B—N12B1.410 (2)
Cd1—O1A2.3934 (13)N11B—H11B0.8442
Cd1—O2A2.5755 (15)N12B—H21B0.8560
C1A—C6A1.386 (2)N12B—H22B0.8629
C1A—C2A1.399 (3)C2B—C3B1.387 (3)
C1A—C11A1.499 (2)C2B—H2B0.9300
C11A—O11A1.240 (2)C3B—C4B1.380 (3)
C11A—N11A1.331 (2)C3B—H3B0.9300
N11A—N12A1.419 (2)C4B—C5B1.372 (3)
N11A—H11A0.8641C4B—N41B1.473 (2)
N12A—H21A0.8728N41B—O42B1.219 (2)
N12A—H22A0.8639N41B—O41B1.220 (2)
C2A—C3A1.386 (3)C5B—C6B1.385 (3)
C2A—H2A0.9300C5B—H5B0.9300
C3A—C4A1.373 (2)C6B—H6B0.9300
C3A—H3A0.9300N1A—O3A1.220 (2)
C4A—C5A1.381 (3)N1A—O2A1.239 (2)
C4A—N41A1.475 (2)N1A—O1A1.268 (2)
N41A—O42A1.216 (2)OW1—HW10.8358
N41A—O41A1.222 (2)OW1—HW20.8199
C5A—C6A1.383 (3)N1B—O3B1.242 (2)
C5A—H5A0.9300N1B—O1B1.244 (2)
C6A—H6A0.9300N1B—O2B1.245 (2)
C1B—C6B1.388 (2)
OW1—Cd1—O1A98.97 (5)C4A—C5A—H5A120.7
OW1—Cd1—O2A89.50 (6)C6A—C5A—H5A120.7
OW1—Cd1—O11A93.34 (5)C5A—C6A—C1A120.53 (17)
OW1—Cd1—O11B168.98 (5)C5A—C6A—H6A119.7
OW1—Cd1—N12A90.92 (6)C1A—C6A—H6A119.7
OW1—Cd1—N12B99.57 (5)C6B—C1B—C2B120.07 (16)
O11A—Cd1—O1A150.85 (5)C6B—C1B—C11B121.82 (16)
O11A—Cd1—O2A155.97 (5)C2B—C1B—C11B118.03 (15)
O11A—Cd1—O11B91.78 (5)O11B—C11B—N11B122.99 (16)
O11A—Cd1—N12A69.88 (5)O11B—C11B—C1B121.07 (15)
O11A—Cd1—N12B80.91 (5)N11B—C11B—C1B115.94 (15)
O11B—Cd1—O1A81.00 (5)C11B—O11B—Cd1114.86 (11)
O11B—Cd1—O2A81.90 (5)C11B—N11B—N12B120.89 (14)
O11B—Cd1—N12A100.01 (6)C11B—N11B—H11B120.1
O11B—Cd1—N12B71.62 (5)N12B—N11B—H11B117.8
N12A—Cd1—O1A83.53 (5)N11B—N12B—Cd1109.29 (10)
N12A—Cd1—O2A133.98 (5)N11B—N12B—H21B106.6
N12A—Cd1—N12B149.50 (6)Cd1—N12B—H21B108.0
N12B—Cd1—O1A122.36 (5)N11B—N12B—H22B107.2
N12B—Cd1—O2A75.09 (5)Cd1—N12B—H22B112.5
O1A—Cd1—O2A51.06 (4)H21B—N12B—H22B113.0
C6A—C1A—C2A119.63 (16)C3B—C2B—C1B120.11 (17)
C6A—C1A—C11A116.70 (16)C3B—C2B—H2B119.9
C2A—C1A—C11A123.66 (16)C1B—C2B—H2B119.9
O11A—C11A—N11A122.42 (17)C4B—C3B—C2B118.22 (17)
O11A—C11A—C1A119.54 (16)C4B—C3B—H3B120.9
N11A—C11A—C1A118.03 (16)C2B—C3B—H3B120.9
C11A—O11A—Cd1115.35 (12)C5B—C4B—C3B122.94 (17)
C11A—N11A—N12A118.33 (15)C5B—C4B—N41B118.46 (16)
C11A—N11A—H11A127.5C3B—C4B—N41B118.59 (16)
N12A—N11A—H11A113.8O42B—N41B—O41B123.56 (17)
N11A—N12A—Cd1109.97 (11)O42B—N41B—C4B118.14 (16)
N11A—N12A—H21A101.8O41B—N41B—C4B118.29 (16)
Cd1—N12A—H21A116.1C4B—C5B—C6B118.30 (17)
N11A—N12A—H22A110.9C4B—C5B—H5B120.9
Cd1—N12A—H22A109.0C6B—C5B—H5B120.9
H21A—N12A—H22A108.9C5B—C6B—C1B120.33 (17)
C3A—C2A—C1A120.16 (17)C5B—C6B—H6B119.8
C3A—C2A—H2A119.9C1B—C6B—H6B119.8
C1A—C2A—H2A119.9O3A—N1A—O2A121.62 (18)
C4A—C3A—C2A118.62 (17)O3A—N1A—O1A120.49 (18)
C4A—C3A—H3A120.7O2A—N1A—O1A117.88 (16)
C2A—C3A—H3A120.7N1A—O1A—Cd199.38 (11)
C3A—C4A—C5A122.53 (17)N1A—O2A—Cd191.41 (11)
C3A—C4A—N41A118.90 (16)Cd1—OW1—HW1114.8
C5A—C4A—N41A118.56 (16)Cd1—OW1—HW2104.6
O42A—N41A—O41A123.75 (17)HW1—OW1—HW2106.1
O42A—N41A—C4A118.31 (16)O3B—N1B—O1B120.05 (17)
O41A—N41A—C4A117.94 (16)O3B—N1B—O2B120.16 (18)
C4A—C5A—C6A118.51 (17)O1B—N1B—O2B119.78 (18)
C6A—C1A—C11A—O11A3.2 (3)N12A—Cd1—O11B—C11B150.92 (12)
C2A—C1A—C11A—O11A175.24 (18)N12B—Cd1—O11B—C11B1.23 (12)
C6A—C1A—C11A—N11A178.11 (17)O1A—Cd1—O11B—C11B127.35 (13)
C2A—C1A—C11A—N11A3.4 (3)O2A—Cd1—O11B—C11B75.68 (12)
N11A—C11A—O11A—Cd114.9 (2)O11B—C11B—N11B—N12B7.5 (3)
C1A—C11A—O11A—Cd1163.67 (12)C1B—C11B—N11B—N12B172.32 (14)
OW1—Cd1—O11A—C11A106.43 (14)C11B—N11B—N12B—Cd15.45 (18)
O11B—Cd1—O11A—C11A83.33 (14)OW1—Cd1—N12B—N11B175.23 (10)
N12A—Cd1—O11A—C11A16.68 (14)O11A—Cd1—N12B—N11B92.89 (11)
N12B—Cd1—O11A—C11A154.41 (14)O11B—Cd1—N12B—N11B2.05 (10)
O1A—Cd1—O11A—C11A8.7 (2)N12A—Cd1—N12B—N11B76.23 (16)
O2A—Cd1—O11A—C11A157.28 (13)O1A—Cd1—N12B—N11B68.13 (12)
O11A—C11A—N11A—N12A1.2 (3)O2A—Cd1—N12B—N11B88.32 (11)
C1A—C11A—N11A—N12A179.79 (16)C6B—C1B—C2B—C3B1.9 (3)
C11A—N11A—N12A—Cd115.8 (2)C11B—C1B—C2B—C3B174.74 (16)
OW1—Cd1—N12A—N11A109.00 (13)C1B—C2B—C3B—C4B1.6 (3)
O11A—Cd1—N12A—N11A15.78 (12)C2B—C3B—C4B—C5B0.3 (3)
O11B—Cd1—N12A—N11A72.44 (13)C2B—C3B—C4B—N41B179.43 (16)
N12B—Cd1—N12A—N11A1.8 (2)C5B—C4B—N41B—O42B157.60 (19)
O1A—Cd1—N12A—N11A152.07 (14)C3B—C4B—N41B—O42B21.6 (3)
O2A—Cd1—N12A—N11A160.80 (11)C5B—C4B—N41B—O41B21.4 (3)
C6A—C1A—C2A—C3A0.3 (3)C3B—C4B—N41B—O41B159.45 (18)
C11A—C1A—C2A—C3A178.11 (17)C3B—C4B—C5B—C6B0.8 (3)
C1A—C2A—C3A—C4A0.1 (3)N41B—C4B—C5B—C6B178.35 (16)
C2A—C3A—C4A—C5A0.6 (3)C4B—C5B—C6B—C1B0.5 (3)
C2A—C3A—C4A—N41A178.35 (16)C2B—C1B—C6B—C5B0.8 (3)
C3A—C4A—N41A—O42A3.8 (3)C11B—C1B—C6B—C5B175.71 (17)
C5A—C4A—N41A—O42A175.18 (17)O3A—N1A—O1A—Cd1173.76 (18)
C3A—C4A—N41A—O41A176.75 (17)O2A—N1A—O1A—Cd15.45 (19)
C5A—C4A—N41A—O41A4.3 (2)OW1—Cd1—O1A—N1A85.00 (12)
C3A—C4A—C5A—C6A1.1 (3)O11A—Cd1—O1A—N1A161.17 (11)
N41A—C4A—C5A—C6A177.84 (16)O11B—Cd1—O1A—N1A83.85 (11)
C4A—C5A—C6A—C1A0.9 (3)N12A—Cd1—O1A—N1A174.90 (12)
C2A—C1A—C6A—C5A0.2 (3)N12B—Cd1—O1A—N1A22.41 (13)
C11A—C1A—C6A—C5A178.74 (17)O2A—Cd1—O1A—N1A2.98 (11)
C6B—C1B—C11B—O11B153.76 (18)O3A—N1A—O2A—Cd1174.2 (2)
C2B—C1B—C11B—O11B22.8 (2)O1A—N1A—O2A—Cd15.00 (18)
C6B—C1B—C11B—N11B26.0 (2)OW1—Cd1—O2A—N1A104.98 (12)
C2B—C1B—C11B—N11B157.42 (16)O11A—Cd1—O2A—N1A157.92 (12)
N11B—C11B—O11B—Cd14.9 (2)O11B—Cd1—O2A—N1A81.93 (12)
C1B—C11B—O11B—Cd1174.84 (11)N12A—Cd1—O2A—N1A14.19 (16)
OW1—Cd1—O11B—C11B36.6 (3)N12B—Cd1—O2A—N1A154.98 (13)
O11A—Cd1—O11B—C11B81.04 (12)O1A—Cd1—O2A—N1A3.01 (11)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11A—H11A···O3Bi0.862.032.886 (2)171.2
N12A—H21A···O1Bi0.872.422.977 (2)122.2
N12A—H22A···O1B0.862.603.209 (2)128.8
N11B—H11B···O3Aii0.842.593.176 (2)127.6
N12B—H22B···O11Biii0.862.403.212 (2)156.9
OW1—HW1···O1Aiii0.842.052.815 (2)151.2
OW1—HW2···O2B0.821.952.769 (2)174.2
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y, z+1; (iii) x1, y, z.

Experimental details

Crystal data
Chemical formula[Cd(NO3)(C7H7N3O3)2(H2O)]NO3
Mr616.75
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)5.6112 (5), 13.1253 (12), 14.8985 (13)
α, β, γ (°)101.314 (8), 96.944 (7), 92.410 (7)
V3)1065.60 (16)
Z2
Radiation typeMo Kα
µ (mm1)1.11
Crystal size (mm)0.52 × 0.38 × 0.27
Data collection
DiffractometerKuma KM-4 with CCD area-detector
Absorption correctionNumerical
(CrysAlis; Mayer, 2006)
Tmin, Tmax0.732, 0.871
No. of measured, independent and
observed [I > 2σ(I)] reflections
15437, 5431, 4512
Rint0.027
(sin θ/λ)max1)0.676
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.026, 0.052, 0.97
No. of reflections5431
No. of parameters325
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.97, 0.48

Computer programs: CrysAlis (Mayer, 2006), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), DIAMOND (Brandenburg, 2005), publCIF (Westrip, 2007).

Selected geometric parameters (Å, º) top
Cd1—OW12.2590 (14)Cd1—N12B2.3518 (16)
Cd1—O11A2.3242 (13)Cd1—O1A2.3934 (13)
Cd1—O11B2.3339 (12)Cd1—O2A2.5755 (15)
Cd1—N12A2.3489 (17)
OW1—Cd1—O1A98.97 (5)O11B—Cd1—O1A81.00 (5)
OW1—Cd1—O2A89.50 (6)O11B—Cd1—O2A81.90 (5)
OW1—Cd1—O11A93.34 (5)O11B—Cd1—N12A100.01 (6)
OW1—Cd1—O11B168.98 (5)O11B—Cd1—N12B71.62 (5)
OW1—Cd1—N12A90.92 (6)N12A—Cd1—O1A83.53 (5)
OW1—Cd1—N12B99.57 (5)N12A—Cd1—O2A133.98 (5)
O11A—Cd1—O1A150.85 (5)N12A—Cd1—N12B149.50 (6)
O11A—Cd1—O2A155.97 (5)N12B—Cd1—O1A122.36 (5)
O11A—Cd1—O11B91.78 (5)N12B—Cd1—O2A75.09 (5)
O11A—Cd1—N12A69.88 (5)O1A—Cd1—O2A51.06 (4)
O11A—Cd1—N12B80.91 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11A—H11A···O3Bi0.862.032.886 (2)171.2
N12A—H21A···O1Bi0.872.422.977 (2)122.2
N12A—H22A···O1B0.862.603.209 (2)128.8
N11B—H11B···O3Aii0.842.593.176 (2)127.6
N12B—H22B···O11Biii0.862.403.212 (2)156.9
OW1—HW1···O1Aiii0.842.052.815 (2)151.2
OW1—HW2···O2B0.821.952.769 (2)174.2
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y, z+1; (iii) x1, y, z.
 

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