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Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810015874/bg2342sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536810015874/bg2342Isup2.hkl |
CCDC reference: 781186
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
(C-C) = 0.005 Å
- R factor = 0.035
- wR factor = 0.084
- Data-to-parameter ratio = 16.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 -- O2A .. 7.18 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 -- O5 .. 6.24 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 -- O7 .. 8.25 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.35 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 139
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 40 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 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 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
A solution of Cd(NO3)2 (0.1 mmol) in ethanol was added dropwise to a solution of 2-Amino-4-hydroxy-6-methylpyrimidine 0.1 mmol in ethanol. After stirring for 30 min, the mixture was filtered. Crystals suitable for X-ray analysis were obtained by evaporating the filtrate at room temperature.
All H atoms were located in a difference Fourier synthesis, placed in calculated positions and refined as riding on their parent atoms, using SHELXL97 (Sheldrick, 2008) defaults (N-H: 0.86Å, C-H: 0.93-0.97Å; Uiso(H) = 1.2Ueq(N,C)). The original structure validation reported that the U values of the coordinating oxygen atoms were too large in relation to the Cd centre, causing the Hirshfeld test to fail. This may be due to mild disorder of the nitrate anions. Restraints on the anisotropic temperature factors (DELU and SIMU instructions in SHELXL97, Sheldrick, 2008) were used to obtain more meaningful anisotropic displacement ellipsoids.
Chemists and physicists of the solid state have shown an increasing interest in the study of the metal-organic coordination compounds in recent years owing to their interesting properties such as fluorescence and dielectric behaviour. (Aminabhavi et al., 1986; Ye et al., 2008).
Here we report the synthesis and crystal structure of the title compound Cd(NO3)2(C5H7N3O)2. In the atomic arrangement of this material, the distorted polyhedral Cd environment contains two nitrate anions and two organic moieties. Each one of them is coordinated in the bidental mode; the CdII is thus eight coordinated (Fig.1), with normal bond distances and angles around the cation (Han et al., 2008). The polyhedra are interconnected by a set of N—H···O and C—H···O hydrogen bonds generated by the organic entities (Table 1). Two of the H-bonds present, N6—H6B···(O2A, O4) and N6A—H6D···(O2, O3), are bifurcated. Fig. 2 shows the results of H-bonding, in the form of undulated columns running along the c axis, laterally interlinked to form a three dimensional infinite network
For common applications of this material, see: Aminabhavi et al. (1986); Ye et al. (2008). For the geometry around the Cd atom, see: Han et al. (2008).
Data collection: APEX2 (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).
[Cd(NO3)2(C5H7N3O)2] | Z = 2 |
Mr = 486.69 | F(000) = 484 |
Triclinic, P1 | Dx = 1.898 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.7230 (12) Å | Cell parameters from 5520 reflections |
b = 9.5247 (16) Å | θ = 2.4–28.1° |
c = 13.113 (2) Å | µ = 1.34 mm−1 |
α = 70.198 (9)° | T = 293 K |
β = 81.954 (8)° | Prism, pale yellow |
γ = 69.840 (8)° | 0.46 × 0.26 × 0.12 mm |
V = 851.7 (2) Å3 |
Bruker APEXII CCD area-detector diffractometer | 4031 independent reflections |
Radiation source: fine-focus sealed tube | 3603 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
φ and ω scans | θmax = 28.1°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −10→10 |
Tmin = 0.455, Tmax = 0.851 | k = −12→12 |
17615 measured reflections | l = −17→17 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.084 | H-atom parameters constrained |
S = 1.21 | w = 1/[σ2(Fo2) + (0.0212P)2 + 0.4728P] where P = (Fo2 + 2Fc2)/3 |
4031 reflections | (Δ/σ)max = 0.001 |
244 parameters | Δρmax = 0.90 e Å−3 |
40 restraints | Δρmin = −0.53 e Å−3 |
[Cd(NO3)2(C5H7N3O)2] | γ = 69.840 (8)° |
Mr = 486.69 | V = 851.7 (2) Å3 |
Triclinic, P1 | Z = 2 |
a = 7.7230 (12) Å | Mo Kα radiation |
b = 9.5247 (16) Å | µ = 1.34 mm−1 |
c = 13.113 (2) Å | T = 293 K |
α = 70.198 (9)° | 0.46 × 0.26 × 0.12 mm |
β = 81.954 (8)° |
Bruker APEXII CCD area-detector diffractometer | 4031 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | 3603 reflections with I > 2σ(I) |
Tmin = 0.455, Tmax = 0.851 | Rint = 0.072 |
17615 measured reflections |
R[F2 > 2σ(F2)] = 0.035 | 40 restraints |
wR(F2) = 0.084 | H-atom parameters constrained |
S = 1.21 | Δρmax = 0.90 e Å−3 |
4031 reflections | Δρmin = −0.53 e Å−3 |
244 parameters |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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. |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.22645 (3) | 0.32956 (3) | 0.258827 (17) | 0.04945 (10) | |
O2 | 0.4649 (4) | 0.0693 (3) | 0.24489 (17) | 0.0565 (6) | |
N1 | 0.3762 (4) | 0.2872 (3) | 0.1050 (2) | 0.0498 (7) | |
N5 | 0.5178 (5) | 0.3015 (4) | −0.0651 (2) | 0.0639 (9) | |
H5 | 0.5236 | 0.3549 | −0.1324 | 0.077* | |
N6 | 0.2800 (6) | 0.5130 (4) | −0.0387 (3) | 0.0745 (11) | |
H6A | 0.1992 | 0.5558 | 0.0033 | 0.089* | |
H6B | 0.2888 | 0.5650 | −0.1060 | 0.089* | |
C2 | 0.4911 (5) | 0.1373 (4) | 0.1459 (2) | 0.0507 (8) | |
C3 | 0.6252 (6) | 0.0693 (4) | 0.0768 (3) | 0.0601 (10) | |
H3 | 0.7046 | −0.0329 | 0.1039 | 0.072* | |
C4 | 0.6385 (6) | 0.1518 (5) | −0.0279 (3) | 0.0623 (10) | |
C6 | 0.3913 (6) | 0.3665 (4) | 0.0005 (3) | 0.0556 (9) | |
C7 | 0.7740 (9) | 0.0931 (6) | −0.1087 (3) | 0.0917 (17) | |
H7A | 0.8576 | −0.0085 | −0.0729 | 0.138* | |
H7B | 0.8420 | 0.1653 | −0.1425 | 0.138* | |
H7C | 0.7097 | 0.0849 | −0.1629 | 0.138* | |
O2A | 0.4636 (4) | 0.4609 (3) | 0.25671 (16) | 0.0533 (6) | |
N1A | 0.3893 (4) | 0.2887 (3) | 0.40365 (19) | 0.0438 (6) | |
N5A | 0.5494 (4) | 0.1982 (3) | 0.56308 (19) | 0.0488 (7) | |
H5A | 0.5655 | 0.1384 | 0.6293 | 0.059* | |
N6A | 0.3128 (5) | 0.1088 (4) | 0.5545 (2) | 0.0619 (8) | |
H6C | 0.2276 | 0.1078 | 0.5192 | 0.074* | |
H6D | 0.3304 | 0.0510 | 0.6211 | 0.074* | |
C2A | 0.4959 (5) | 0.3809 (3) | 0.3549 (2) | 0.0423 (7) | |
C3A | 0.6342 (5) | 0.3833 (4) | 0.4149 (2) | 0.0456 (7) | |
H3A | 0.7059 | 0.4487 | 0.3831 | 0.055* | |
C4A | 0.6597 (5) | 0.2896 (4) | 0.5181 (2) | 0.0453 (7) | |
C6A | 0.4159 (5) | 0.1988 (3) | 0.5068 (2) | 0.0443 (7) | |
C7A | 0.8029 (6) | 0.2786 (5) | 0.5881 (3) | 0.0638 (11) | |
H7D | 0.8735 | 0.3460 | 0.5474 | 0.096* | |
H7E | 0.8832 | 0.1719 | 0.6124 | 0.096* | |
H7F | 0.7443 | 0.3110 | 0.6497 | 0.096* | |
O3 | −0.1415 (5) | 0.0957 (4) | 0.3034 (3) | 0.0956 (10) | |
O4 | −0.0274 (4) | 0.2774 (3) | 0.2105 (2) | 0.0698 (7) | |
O5 | 0.0767 (4) | 0.1314 (3) | 0.3670 (2) | 0.0715 (7) | |
N7 | −0.0335 (4) | 0.1660 (3) | 0.2942 (3) | 0.0566 (7) | |
O6 | −0.2209 (6) | 0.7168 (5) | 0.2270 (4) | 0.1398 (18) | |
O7 | 0.0306 (6) | 0.6029 (4) | 0.1502 (3) | 0.0970 (10) | |
O8 | −0.0144 (4) | 0.5168 (3) | 0.3197 (3) | 0.0777 (8) | |
N8 | −0.0712 (7) | 0.6164 (4) | 0.2318 (4) | 0.0848 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.05007 (18) | 0.04931 (15) | 0.03951 (15) | −0.02325 (12) | −0.01013 (11) | 0.00889 (11) |
O2 | 0.0728 (18) | 0.0538 (13) | 0.0279 (10) | −0.0242 (12) | −0.0036 (10) | 0.0106 (9) |
N1 | 0.0603 (18) | 0.0503 (14) | 0.0319 (12) | −0.0293 (13) | −0.0118 (12) | 0.0116 (11) |
N5 | 0.106 (3) | 0.0681 (19) | 0.0242 (12) | −0.056 (2) | −0.0100 (15) | 0.0095 (13) |
N6 | 0.098 (3) | 0.0601 (18) | 0.0487 (17) | −0.0347 (18) | −0.0312 (18) | 0.0240 (14) |
C2 | 0.064 (2) | 0.0525 (18) | 0.0323 (15) | −0.0304 (16) | −0.0103 (14) | 0.0062 (13) |
C3 | 0.084 (3) | 0.0541 (19) | 0.0358 (16) | −0.0302 (19) | 0.0002 (17) | 0.0016 (15) |
C4 | 0.094 (3) | 0.067 (2) | 0.0363 (16) | −0.049 (2) | 0.0020 (18) | −0.0056 (16) |
C6 | 0.077 (3) | 0.0561 (19) | 0.0347 (16) | −0.0423 (18) | −0.0224 (17) | 0.0137 (14) |
C7 | 0.142 (5) | 0.100 (3) | 0.049 (2) | −0.070 (4) | 0.027 (3) | −0.023 (2) |
O2A | 0.0667 (17) | 0.0557 (13) | 0.0286 (10) | −0.0307 (12) | −0.0075 (10) | 0.0115 (9) |
N1A | 0.0449 (15) | 0.0420 (13) | 0.0320 (12) | −0.0162 (11) | −0.0046 (10) | 0.0076 (10) |
N5A | 0.0604 (18) | 0.0455 (14) | 0.0263 (11) | −0.0142 (13) | −0.0079 (11) | 0.0063 (10) |
N6A | 0.064 (2) | 0.0629 (18) | 0.0420 (15) | −0.0308 (16) | −0.0009 (14) | 0.0144 (13) |
C2A | 0.0467 (18) | 0.0402 (15) | 0.0298 (13) | −0.0139 (13) | −0.0013 (12) | 0.0017 (12) |
C3A | 0.0511 (19) | 0.0459 (16) | 0.0351 (14) | −0.0196 (14) | −0.0007 (13) | −0.0026 (13) |
C4A | 0.0505 (19) | 0.0409 (15) | 0.0373 (15) | −0.0096 (14) | −0.0049 (13) | −0.0068 (13) |
C6A | 0.0471 (18) | 0.0388 (15) | 0.0330 (14) | −0.0123 (13) | 0.0014 (12) | 0.0036 (12) |
C7A | 0.071 (3) | 0.064 (2) | 0.052 (2) | −0.016 (2) | −0.0212 (19) | −0.0103 (18) |
O3 | 0.086 (2) | 0.0819 (19) | 0.123 (3) | −0.0598 (18) | 0.002 (2) | −0.0050 (19) |
O4 | 0.0662 (16) | 0.0681 (15) | 0.0648 (15) | −0.0399 (12) | −0.0210 (13) | 0.0183 (12) |
O5 | 0.0709 (17) | 0.0653 (14) | 0.0620 (15) | −0.0327 (12) | −0.0126 (13) | 0.0160 (12) |
N7 | 0.0485 (17) | 0.0447 (15) | 0.0663 (19) | −0.0201 (13) | −0.0011 (15) | 0.0005 (14) |
O6 | 0.123 (3) | 0.078 (2) | 0.142 (3) | 0.020 (2) | −0.014 (3) | 0.011 (2) |
O7 | 0.108 (2) | 0.0589 (14) | 0.093 (2) | −0.0209 (14) | −0.0085 (19) | 0.0116 (14) |
O8 | 0.0704 (18) | 0.0586 (15) | 0.0870 (19) | −0.0134 (12) | −0.0107 (14) | −0.0056 (13) |
N8 | 0.084 (3) | 0.0497 (19) | 0.106 (3) | −0.026 (2) | 0.000 (3) | −0.002 (2) |
Cd1—N1 | 2.268 (3) | C7—H7C | 0.9600 |
Cd1—N1A | 2.274 (2) | O2A—C2A | 1.263 (3) |
Cd1—O8 | 2.354 (3) | N1A—C6A | 1.333 (3) |
Cd1—O4 | 2.392 (3) | N1A—C2A | 1.352 (4) |
Cd1—O5 | 2.479 (3) | N5A—C6A | 1.347 (4) |
Cd1—O2A | 2.542 (3) | N5A—C4A | 1.362 (4) |
Cd1—O7 | 2.544 (3) | N5A—H5A | 0.8600 |
Cd1—O2 | 2.576 (3) | N6A—C6A | 1.315 (4) |
O2—C2 | 1.263 (4) | N6A—H6C | 0.8600 |
N1—C6 | 1.333 (4) | N6A—H6D | 0.8600 |
N1—C2 | 1.362 (4) | C2A—C3A | 1.423 (4) |
N5—C6 | 1.336 (5) | C3A—C4A | 1.343 (4) |
N5—C4 | 1.371 (5) | C3A—H3A | 0.9300 |
N5—H5 | 0.8600 | C4A—C7A | 1.488 (5) |
N6—C6 | 1.327 (5) | C7A—H7D | 0.9600 |
N6—H6A | 0.8600 | C7A—H7E | 0.9600 |
N6—H6B | 0.8600 | C7A—H7F | 0.9600 |
C2—C3 | 1.408 (5) | O3—N7 | 1.208 (4) |
C3—C4 | 1.341 (4) | O4—N7 | 1.251 (4) |
C3—H3 | 0.9300 | O5—N7 | 1.251 (4) |
C4—C7 | 1.489 (6) | O6—N8 | 1.213 (5) |
C7—H7A | 0.9600 | O7—N8 | 1.252 (5) |
C7—H7B | 0.9600 | O8—N8 | 1.239 (5) |
N1—Cd1—N1A | 120.14 (10) | N6—C6—N1 | 119.3 (4) |
N1—Cd1—O8 | 141.62 (10) | N6—C6—N5 | 119.5 (3) |
N1A—Cd1—O8 | 87.92 (10) | N1—C6—N5 | 121.1 (3) |
N1—Cd1—O4 | 88.27 (10) | C4—C7—H7A | 109.5 |
N1A—Cd1—O4 | 142.19 (9) | C4—C7—H7B | 109.5 |
O8—Cd1—O4 | 81.88 (11) | H7A—C7—H7B | 109.5 |
N1—Cd1—O5 | 115.01 (10) | C4—C7—H7C | 109.5 |
N1A—Cd1—O5 | 91.51 (9) | H7A—C7—H7C | 109.5 |
O8—Cd1—O5 | 87.40 (11) | H7B—C7—H7C | 109.5 |
O4—Cd1—O5 | 51.91 (9) | C2A—O2A—Cd1 | 89.6 (2) |
N1—Cd1—O2A | 84.62 (9) | C6A—N1A—C2A | 120.1 (3) |
N1A—Cd1—O2A | 54.56 (8) | C6A—N1A—Cd1 | 140.1 (2) |
O8—Cd1—O2A | 93.25 (10) | C2A—N1A—Cd1 | 99.45 (17) |
O4—Cd1—O2A | 161.62 (8) | C6A—N5A—C4A | 121.8 (2) |
O5—Cd1—O2A | 145.97 (8) | C6A—N5A—H5A | 119.1 |
N1—Cd1—O7 | 90.67 (12) | C4A—N5A—H5A | 119.1 |
N1A—Cd1—O7 | 122.16 (11) | C6A—N6A—H6C | 120.0 |
O8—Cd1—O7 | 51.02 (12) | C6A—N6A—H6D | 120.0 |
O4—Cd1—O7 | 77.85 (11) | H6C—N6A—H6D | 120.0 |
O5—Cd1—O7 | 119.94 (12) | O2A—C2A—N1A | 116.2 (3) |
O2A—Cd1—O7 | 85.30 (11) | O2A—C2A—C3A | 124.2 (3) |
N1—Cd1—O2 | 54.13 (8) | N1A—C2A—C3A | 119.6 (3) |
N1A—Cd1—O2 | 85.12 (8) | C4A—C3A—C2A | 119.0 (3) |
O8—Cd1—O2 | 163.01 (10) | C4A—C3A—H3A | 120.5 |
O4—Cd1—O2 | 94.21 (10) | C2A—C3A—H3A | 120.5 |
O5—Cd1—O2 | 77.32 (10) | C3A—C4A—N5A | 119.0 (3) |
O2A—Cd1—O2 | 95.29 (9) | C3A—C4A—C7A | 123.9 (4) |
O7—Cd1—O2 | 144.40 (11) | N5A—C4A—C7A | 117.0 (3) |
C2—O2—Cd1 | 89.2 (2) | N6A—C6A—N1A | 120.3 (3) |
C6—N1—C2 | 119.6 (3) | N6A—C6A—N5A | 119.2 (3) |
C6—N1—Cd1 | 139.4 (3) | N1A—C6A—N5A | 120.5 (3) |
C2—N1—Cd1 | 100.62 (19) | C4A—C7A—H7D | 109.5 |
C6—N5—C4 | 121.7 (3) | C4A—C7A—H7E | 109.5 |
C6—N5—H5 | 119.2 | H7D—C7A—H7E | 109.5 |
C4—N5—H5 | 119.2 | C4A—C7A—H7F | 109.5 |
C6—N6—H6A | 120.0 | H7D—C7A—H7F | 109.5 |
C6—N6—H6B | 120.0 | H7E—C7A—H7F | 109.5 |
H6A—N6—H6B | 120.0 | N7—O4—Cd1 | 97.6 (2) |
O2—C2—N1 | 115.6 (3) | N7—O5—Cd1 | 93.4 (2) |
O2—C2—C3 | 125.2 (3) | O3—N7—O5 | 122.1 (3) |
N1—C2—C3 | 119.2 (3) | O3—N7—O4 | 120.9 (3) |
C4—C3—C2 | 120.1 (4) | O5—N7—O4 | 117.0 (3) |
C4—C3—H3 | 120.0 | N8—O7—Cd1 | 90.7 (2) |
C2—C3—H3 | 120.0 | N8—O8—Cd1 | 100.3 (3) |
C3—C4—N5 | 118.3 (4) | O6—N8—O7 | 123.2 (5) |
C3—C4—C7 | 125.1 (4) | O6—N8—O8 | 120.4 (5) |
N5—C4—C7 | 116.6 (3) | O7—N8—O8 | 116.4 (4) |
N1—Cd1—O2—C2 | 4.3 (2) | O2A—Cd1—N1A—C2A | −2.61 (17) |
N1A—Cd1—O2—C2 | −128.8 (2) | O7—Cd1—N1A—C2A | −58.1 (2) |
O8—Cd1—O2—C2 | 165.0 (3) | O2—Cd1—N1A—C2A | 97.42 (19) |
O4—Cd1—O2—C2 | 89.1 (2) | Cd1—O2A—C2A—N1A | −4.2 (3) |
O5—Cd1—O2—C2 | 138.5 (2) | Cd1—O2A—C2A—C3A | 176.0 (3) |
O2A—Cd1—O2—C2 | −75.1 (2) | C6A—N1A—C2A—O2A | 179.1 (3) |
O7—Cd1—O2—C2 | 14.2 (3) | Cd1—N1A—C2A—O2A | 4.8 (3) |
N1A—Cd1—N1—C6 | −119.0 (3) | C6A—N1A—C2A—C3A | −1.1 (5) |
O8—Cd1—N1—C6 | 12.7 (4) | Cd1—N1A—C2A—C3A | −175.4 (2) |
O4—Cd1—N1—C6 | 87.3 (4) | O2A—C2A—C3A—C4A | −178.1 (3) |
O5—Cd1—N1—C6 | 133.3 (3) | N1A—C2A—C3A—C4A | 2.1 (5) |
O2A—Cd1—N1—C6 | −75.7 (4) | C2A—C3A—C4A—N5A | −1.6 (5) |
O7—Cd1—N1—C6 | 9.5 (4) | C2A—C3A—C4A—C7A | 178.4 (3) |
O2—Cd1—N1—C6 | −176.2 (4) | C6A—N5A—C4A—C3A | 0.2 (5) |
N1A—Cd1—N1—C2 | 53.2 (2) | C6A—N5A—C4A—C7A | −179.8 (3) |
O8—Cd1—N1—C2 | −175.10 (19) | C2A—N1A—C6A—N6A | −179.9 (3) |
O4—Cd1—N1—C2 | −100.5 (2) | Cd1—N1A—C6A—N6A | −8.7 (5) |
O5—Cd1—N1—C2 | −54.6 (2) | C2A—N1A—C6A—N5A | −0.4 (5) |
O2A—Cd1—N1—C2 | 96.4 (2) | Cd1—N1A—C6A—N5A | 170.9 (2) |
O7—Cd1—N1—C2 | −178.3 (2) | C4A—N5A—C6A—N6A | −179.6 (3) |
O2—Cd1—N1—C2 | −4.06 (19) | C4A—N5A—C6A—N1A | 0.9 (5) |
Cd1—O2—C2—N1 | −6.4 (3) | N1—Cd1—O4—N7 | 122.3 (2) |
Cd1—O2—C2—C3 | 174.6 (4) | N1A—Cd1—O4—N7 | −19.0 (3) |
C6—N1—C2—O2 | −178.4 (3) | O8—Cd1—O4—N7 | −94.9 (2) |
Cd1—N1—C2—O2 | 7.5 (3) | O5—Cd1—O4—N7 | −1.8 (2) |
C6—N1—C2—C3 | 0.6 (5) | O2A—Cd1—O4—N7 | −170.5 (2) |
Cd1—N1—C2—C3 | −173.6 (3) | O7—Cd1—O4—N7 | −146.6 (3) |
O2—C2—C3—C4 | 178.7 (4) | O2—Cd1—O4—N7 | 68.5 (2) |
N1—C2—C3—C4 | −0.1 (6) | N1—Cd1—O5—N7 | −64.1 (2) |
C2—C3—C4—N5 | −0.7 (6) | N1A—Cd1—O5—N7 | 171.4 (2) |
C2—C3—C4—C7 | 180.0 (4) | O8—Cd1—O5—N7 | 83.5 (2) |
C6—N5—C4—C3 | 1.1 (6) | O4—Cd1—O5—N7 | 1.8 (2) |
C6—N5—C4—C7 | −179.5 (4) | O2A—Cd1—O5—N7 | 175.47 (18) |
C2—N1—C6—N6 | −179.4 (3) | O7—Cd1—O5—N7 | 42.3 (3) |
Cd1—N1—C6—N6 | −8.3 (6) | O2—Cd1—O5—N7 | −104.0 (2) |
C2—N1—C6—N5 | −0.2 (5) | Cd1—O5—N7—O3 | 176.9 (4) |
Cd1—N1—C6—N5 | 171.0 (3) | Cd1—O5—N7—O4 | −3.0 (3) |
C4—N5—C6—N6 | 178.6 (3) | Cd1—O4—N7—O3 | −176.8 (3) |
C4—N5—C6—N1 | −0.7 (5) | Cd1—O4—N7—O5 | 3.2 (4) |
N1—Cd1—O2A—C2A | −130.6 (2) | N1—Cd1—O7—N8 | 170.1 (3) |
N1A—Cd1—O2A—C2A | 2.76 (18) | N1A—Cd1—O7—N8 | −63.0 (3) |
O8—Cd1—O2A—C2A | 87.9 (2) | O8—Cd1—O7—N8 | −7.3 (3) |
O4—Cd1—O2A—C2A | 161.7 (3) | O4—Cd1—O7—N8 | 82.0 (3) |
O5—Cd1—O2A—C2A | −2.3 (3) | O5—Cd1—O7—N8 | 50.5 (3) |
O7—Cd1—O2A—C2A | 138.3 (2) | O2A—Cd1—O7—N8 | −105.4 (3) |
O2—Cd1—O2A—C2A | −77.41 (19) | O2—Cd1—O7—N8 | 162.1 (2) |
N1—Cd1—N1A—C6A | −118.0 (3) | N1—Cd1—O8—N8 | 3.3 (4) |
O8—Cd1—N1A—C6A | 89.6 (3) | N1A—Cd1—O8—N8 | 143.1 (3) |
O4—Cd1—N1A—C6A | 15.7 (4) | O4—Cd1—O8—N8 | −73.4 (3) |
O5—Cd1—N1A—C6A | 2.3 (3) | O5—Cd1—O8—N8 | −125.3 (3) |
O2A—Cd1—N1A—C6A | −174.9 (4) | O2A—Cd1—O8—N8 | 88.8 (3) |
O7—Cd1—N1A—C6A | 129.6 (3) | O7—Cd1—O8—N8 | 7.5 (3) |
O2—Cd1—N1A—C6A | −74.9 (3) | O2—Cd1—O8—N8 | −151.1 (3) |
N1—Cd1—N1A—C2A | 54.3 (2) | Cd1—O7—N8—O6 | −165.2 (5) |
O8—Cd1—N1A—C2A | −98.1 (2) | Cd1—O7—N8—O8 | 12.1 (4) |
O4—Cd1—N1A—C2A | −171.99 (18) | Cd1—O8—N8—O6 | 164.1 (4) |
O5—Cd1—N1A—C2A | 174.6 (2) | Cd1—O8—N8—O7 | −13.3 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5···O2Ai | 0.86 | 1.97 | 2.779 (3) | 156 |
N6—H6A···O7 | 0.86 | 2.26 | 3.090 (6) | 163 |
N6—H6B···O4ii | 0.86 | 2.34 | 2.892 (4) | 122 |
N6—H6B···O2Ai | 0.86 | 2.56 | 3.230 (5) | 135 |
N5A—H5A···O2iii | 0.86 | 2.17 | 2.935 (3) | 149 |
N6A—H6C···O5 | 0.86 | 2.36 | 3.169 (4) | 157 |
N6A—H6D···O2iii | 0.86 | 2.25 | 2.996 (4) | 145 |
N6A—H6D···O3iv | 0.86 | 2.26 | 2.765 (4) | 117 |
C3—H3···O6v | 0.93 | 2.31 | 3.160 (5) | 152 |
C3A—H3A···O8vi | 0.93 | 2.42 | 3.301 (5) | 157 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y+1, −z; (iii) −x+1, −y, −z+1; (iv) −x, −y, −z+1; (v) x+1, y−1, z; (vi) x+1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Cd(NO3)2(C5H7N3O)2] |
Mr | 486.69 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 7.7230 (12), 9.5247 (16), 13.113 (2) |
α, β, γ (°) | 70.198 (9), 81.954 (8), 69.840 (8) |
V (Å3) | 851.7 (2) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.34 |
Crystal size (mm) | 0.46 × 0.26 × 0.12 |
Data collection | |
Diffractometer | Bruker APEXII CCD area-detector |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2003) |
Tmin, Tmax | 0.455, 0.851 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 17615, 4031, 3603 |
Rint | 0.072 |
(sin θ/λ)max (Å−1) | 0.663 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.035, 0.084, 1.21 |
No. of reflections | 4031 |
No. of parameters | 244 |
No. of restraints | 40 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.90, −0.53 |
Computer programs: APEX2 (Bruker, 2003), SAINT (Bruker, 2003), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009).
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5···O2Ai | 0.86 | 1.97 | 2.779 (3) | 156.4 |
N6—H6A···O7 | 0.86 | 2.26 | 3.090 (6) | 163.2 |
N6—H6B···O4ii | 0.86 | 2.34 | 2.892 (4) | 121.9 |
N6—H6B···O2Ai | 0.86 | 2.56 | 3.230 (5) | 135.0 |
N5A—H5A···O2iii | 0.86 | 2.17 | 2.935 (3) | 148.7 |
N6A—H6C···O5 | 0.86 | 2.36 | 3.169 (4) | 157.4 |
N6A—H6D···O2iii | 0.86 | 2.25 | 2.996 (4) | 145.1 |
N6A—H6D···O3iv | 0.86 | 2.26 | 2.765 (4) | 117.2 |
C3—H3···O6v | 0.93 | 2.31 | 3.160 (5) | 152.1 |
C3A—H3A···O8vi | 0.93 | 2.42 | 3.301 (5) | 157.0 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y+1, −z; (iii) −x+1, −y, −z+1; (iv) −x, −y, −z+1; (v) x+1, y−1, z; (vi) x+1, y, z. |
Chemists and physicists of the solid state have shown an increasing interest in the study of the metal-organic coordination compounds in recent years owing to their interesting properties such as fluorescence and dielectric behaviour. (Aminabhavi et al., 1986; Ye et al., 2008).
Here we report the synthesis and crystal structure of the title compound Cd(NO3)2(C5H7N3O)2. In the atomic arrangement of this material, the distorted polyhedral Cd environment contains two nitrate anions and two organic moieties. Each one of them is coordinated in the bidental mode; the CdII is thus eight coordinated (Fig.1), with normal bond distances and angles around the cation (Han et al., 2008). The polyhedra are interconnected by a set of N—H···O and C—H···O hydrogen bonds generated by the organic entities (Table 1). Two of the H-bonds present, N6—H6B···(O2A, O4) and N6A—H6D···(O2, O3), are bifurcated. Fig. 2 shows the results of H-bonding, in the form of undulated columns running along the c axis, laterally interlinked to form a three dimensional infinite network