metal-organic compounds
Di-μ-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium}
aOrdered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China
*Correspondence e-mail: fudavid88@yahoo.com.cn
In the title compound, [Na2(C6H4N5O)2(H2O)8], the NaI atom is in a distorted octahedral environment defined by six O atoms, one from the 5-(1-oxopyridin-4-yl)tetrazolide anion and five from water molecules. Two water molecules act as bridging ligands, resulting in the formation of dimeric units organized around inversion centers. In the organic anion, the pyridine and tetrazole rings are nearly coplanar, forming a dihedral angle of 4.62 (1)°. The dimeric units and organic anions are connected by O—H⋯O and O—H⋯N hydrogen bonds, leading to the formation of a three-dimensional network.
Related literature
For tetrazole derivatives, see: Zhao et al. (2008); Fu et al. (2008, 2009). For the structures and properties of related compounds, see: Fu et al. (2007, 2009); Fu & Xiong (2008).
Experimental
Crystal data
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Refinement
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Data collection: CrystalClear (Rigaku, 2005); cell CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
Supporting information
https://doi.org/10.1107/S1600536810052566/dn2636sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810052566/dn2636Isup2.hkl
A mixture of 4-(1H-tetrazol-5-yl)pyridine 1-oxide (0.4 mmol) and NaOH (0.4 mmol), ethanol (1 ml) and a few drops of water sealed in a glass tube was maintained at 373 K. Colorless needle crystals suitable for X-ray analysis were obtained after 3 days.
While the permittivity measurement shows that there is no
within the temperature range (from 100 K to 400 K), and the permittivity is 8.4 at 1 MHz at room temperature.All H atoms attached to C atoms were fixed geometrically and treated as riding with C–H = 0.93 Å (aromatic) with Uiso(H) = 1.2Ueq(C). H atoms of water molecule were located in difference Fourier maps and included in the subsequent
using restraints (O-H= 0.85 (1)Å and H···H= 1.40 (2)Å) with Uiso(H) = 1.5Ueq(O). In the last cycles of they were treated as iding on their parent O atoms.Tetrazole compounds attracted more attention as
dielectric materials for its application in micro-electronics, memory storage. With the purpose of obtaining crystals of tetrazol-pyridine compounds, its interaction with various metal ions has been studied and a series of new materials have been elaborated with this organic molecule (Zhao et al., 2008; Fu et al., 2008; Fu et al., 2007; Fu & Xiong 2008). In this paper, we describe the of the title compound, tetraaquabis[5-(1-oxopyridin-4-yl)tetrazol-1-ide]sodium(I).In the title compound, the
is composed of one organic anion, four H2O molecules and one Na+ cation. The NaI center, with slightly distorted octahedral geometry, is surrounded by six oxygen atoms. Two water molecules act as abridging ligand, resulting in the formation of dimeric unit (Fig. 1) organized around inversion center. In the organic anion, the tetrazole N atoms are deprotonated. The pyridine and tetrazole rings are nearly coplanar and only twisted from each other by a dihedral angle of 4.62 (1)°. The geometric parameters of the tetrazole rings are comparable to those in related molecules (Zhao et al., 2008; Fu et al., 2009).In
the intermolecular hydrogen bonds are formed by all H atoms of the water molecules with tetrazole N atoms or with the O atoms. The complex dinuclear cation units, [Na2(H2O)8]2+, are linked in the crystal through O–H···O H-bonds into broad infinite cation-cation sheet parallel to the (0 0 1) plane. The two-dimensional sheets are linked by organic anions through O—H···N and O—H···O H-bonds into a three-dimensional framework (Table 1 and Fig.2).For tetrazole derivatives, see: Zhao et al. (2008); Fu et al. (2008, 2009). For the structures and properties of related compounds, see: Fu et al. (2007, 2009); Fu & Xiong (2008).
Data collection: CrystalClear (Rigaku, 2005); cell
CrystalClear (Rigaku, 2005); data reduction: CrystalClear (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).Fig. 1. A view of the title compound with the atomic numbering scheme. Displacement ellipsoids were drawn at the 30% probability level. [Symmetry code: (i) -x+1, -y+1, -z+1] | |
Fig. 2. The crystal packing of the title compound, showing the three-dimensional hydrogen-bonded chain. H atoms not involved in hydrogen bonding (dashed line) have been omitted for clarity. |
[Na2(C6H4N5O)2(H2O)8] | Z = 1 |
Mr = 514.39 | F(000) = 268 |
Triclinic, P1 | Dx = 1.498 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.887 (2) Å | Cell parameters from 2594 reflections |
b = 7.5200 (15) Å | θ = 3.0–27.5° |
c = 12.258 (5) Å | µ = 0.16 mm−1 |
α = 78.16 (4)° | T = 298 K |
β = 83.42 (4)° | Needle, colourless |
γ = 66.68 (3)° | 0.25 × 0.15 × 0.10 mm |
V = 570.2 (3) Å3 |
Rigaku Mercury2 diffractometer | 2594 independent reflections |
Radiation source: fine-focus sealed tube | 1933 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
Detector resolution: 13.6612 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
ω scans | h = −8→8 |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | k = −9→9 |
Tmin = 0.913, Tmax = 1.000 | l = −15→15 |
5833 measured reflections |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.108 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.047P)2 + 0.0948P] where P = (Fo2 + 2Fc2)/3 |
2594 reflections | (Δ/σ)max < 0.001 |
154 parameters | Δρmax = 0.23 e Å−3 |
0 restraints | Δρmin = −0.25 e Å−3 |
[Na2(C6H4N5O)2(H2O)8] | γ = 66.68 (3)° |
Mr = 514.39 | V = 570.2 (3) Å3 |
Triclinic, P1 | Z = 1 |
a = 6.887 (2) Å | Mo Kα radiation |
b = 7.5200 (15) Å | µ = 0.16 mm−1 |
c = 12.258 (5) Å | T = 298 K |
α = 78.16 (4)° | 0.25 × 0.15 × 0.10 mm |
β = 83.42 (4)° |
Rigaku Mercury2 diffractometer | 2594 independent reflections |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | 1933 reflections with I > 2σ(I) |
Tmin = 0.913, Tmax = 1.000 | Rint = 0.028 |
5833 measured reflections |
R[F2 > 2σ(F2)] = 0.041 | 0 restraints |
wR(F2) = 0.108 | H-atom parameters constrained |
S = 1.05 | Δρmax = 0.23 e Å−3 |
2594 reflections | Δρmin = −0.25 e Å−3 |
154 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 | ||
Na1 | 0.44822 (10) | 0.33639 (10) | 0.43816 (5) | 0.0346 (2) | |
O1 | 0.61821 (19) | 0.08957 (19) | 0.31881 (9) | 0.0378 (3) | |
O1W | 0.33072 (19) | 0.59396 (19) | 0.28360 (10) | 0.0414 (3) | |
H1WA | 0.2225 | 0.6181 | 0.2472 | 0.062* | |
H1WB | 0.4285 | 0.6085 | 0.2368 | 0.062* | |
O2W | 0.74752 (18) | 0.43381 (18) | 0.43714 (9) | 0.0370 (3) | |
H2WA | 0.8677 | 0.3598 | 0.4637 | 0.056* | |
H2WB | 0.7715 | 0.5053 | 0.3761 | 0.056* | |
O3W | 0.1735 (2) | 0.1911 (2) | 0.49613 (11) | 0.0454 (3) | |
H3WA | 0.2095 | 0.0977 | 0.4599 | 0.068* | |
H3WB | 0.2038 | 0.1404 | 0.5635 | 0.068* | |
O4W | 0.6251 (2) | 0.12583 (19) | 0.61122 (10) | 0.0413 (3) | |
H4WA | 0.6486 | 0.2025 | 0.6463 | 0.062* | |
H4WB | 0.5445 | 0.0774 | 0.6532 | 0.062* | |
N1 | 0.7291 (2) | 0.1343 (2) | 0.22842 (11) | 0.0308 (3) | |
N2 | 1.0244 (2) | 0.3306 (2) | −0.15939 (12) | 0.0392 (4) | |
N3 | 1.1872 (2) | 0.3602 (3) | −0.21981 (12) | 0.0429 (4) | |
N4 | 1.3389 (2) | 0.3266 (3) | −0.15339 (12) | 0.0443 (4) | |
N5 | 1.2806 (2) | 0.2732 (2) | −0.04794 (12) | 0.0419 (4) | |
C1 | 0.6427 (3) | 0.1983 (3) | 0.12848 (14) | 0.0390 (4) | |
H1 | 0.5044 | 0.2109 | 0.1220 | 0.047* | |
C2 | 0.7555 (3) | 0.2455 (3) | 0.03546 (14) | 0.0383 (4) | |
H2 | 0.6926 | 0.2900 | −0.0334 | 0.046* | |
C3 | 0.9619 (3) | 0.2278 (2) | 0.04267 (13) | 0.0303 (4) | |
C4 | 1.0458 (3) | 0.1597 (3) | 0.14777 (15) | 0.0433 (5) | |
H4 | 1.1842 | 0.1445 | 0.1566 | 0.052* | |
C5 | 0.9284 (3) | 0.1147 (3) | 0.23857 (14) | 0.0423 (5) | |
H5 | 0.9875 | 0.0698 | 0.3084 | 0.051* | |
C6 | 1.0873 (3) | 0.2775 (2) | −0.05454 (13) | 0.0307 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Na1 | 0.0354 (4) | 0.0374 (4) | 0.0307 (4) | −0.0152 (3) | 0.0012 (3) | −0.0040 (3) |
O1 | 0.0434 (7) | 0.0472 (8) | 0.0282 (6) | −0.0272 (6) | 0.0108 (5) | −0.0046 (5) |
O1W | 0.0358 (7) | 0.0603 (9) | 0.0308 (6) | −0.0255 (6) | −0.0033 (5) | 0.0017 (6) |
O2W | 0.0314 (6) | 0.0441 (7) | 0.0317 (6) | −0.0143 (5) | 0.0023 (5) | −0.0005 (5) |
O3W | 0.0418 (7) | 0.0474 (8) | 0.0421 (7) | −0.0136 (6) | −0.0051 (6) | −0.0024 (6) |
O4W | 0.0440 (7) | 0.0448 (8) | 0.0398 (7) | −0.0241 (6) | 0.0021 (6) | −0.0053 (6) |
N1 | 0.0339 (8) | 0.0364 (8) | 0.0252 (7) | −0.0189 (6) | 0.0044 (6) | −0.0039 (6) |
N2 | 0.0349 (8) | 0.0588 (10) | 0.0273 (7) | −0.0248 (7) | 0.0011 (6) | −0.0015 (7) |
N3 | 0.0389 (9) | 0.0609 (11) | 0.0308 (8) | −0.0263 (8) | 0.0051 (6) | −0.0009 (7) |
N4 | 0.0383 (9) | 0.0659 (11) | 0.0330 (8) | −0.0292 (8) | 0.0043 (7) | −0.0021 (7) |
N5 | 0.0346 (8) | 0.0631 (11) | 0.0327 (8) | −0.0274 (8) | 0.0014 (6) | −0.0019 (7) |
C1 | 0.0291 (9) | 0.0599 (12) | 0.0326 (9) | −0.0242 (8) | −0.0018 (7) | −0.0032 (8) |
C2 | 0.0343 (9) | 0.0577 (12) | 0.0264 (9) | −0.0235 (8) | −0.0037 (7) | −0.0012 (8) |
C3 | 0.0301 (8) | 0.0354 (9) | 0.0279 (8) | −0.0169 (7) | 0.0012 (6) | −0.0032 (7) |
C4 | 0.0327 (9) | 0.0675 (14) | 0.0332 (10) | −0.0278 (9) | −0.0039 (7) | 0.0029 (9) |
C5 | 0.0359 (10) | 0.0660 (13) | 0.0273 (9) | −0.0266 (9) | −0.0052 (7) | 0.0037 (8) |
C6 | 0.0293 (8) | 0.0360 (9) | 0.0278 (8) | −0.0157 (7) | 0.0010 (6) | −0.0025 (7) |
Na1—O1W | 2.3665 (19) | N1—C1 | 1.336 (2) |
Na1—O2Wi | 2.4305 (17) | N1—C5 | 1.339 (2) |
Na1—O1 | 2.4408 (18) | N2—C6 | 1.334 (2) |
Na1—O2W | 2.4437 (15) | N2—N3 | 1.340 (2) |
Na1—O4W | 2.486 (2) | N3—N4 | 1.311 (2) |
Na1—O3W | 2.5080 (17) | N4—N5 | 1.337 (2) |
Na1—Na1i | 3.4684 (16) | N5—C6 | 1.330 (2) |
O1—N1 | 1.3344 (17) | C1—C2 | 1.371 (2) |
O1W—H1WA | 0.8508 | C1—H1 | 0.9300 |
O1W—H1WB | 0.8595 | C2—C3 | 1.386 (2) |
O2W—Na1i | 2.4305 (18) | C2—H2 | 0.9300 |
O2W—H2WA | 0.8506 | C3—C4 | 1.386 (2) |
O2W—H2WB | 0.8674 | C3—C6 | 1.464 (2) |
O3W—H3WA | 0.8460 | C4—C5 | 1.365 (2) |
O3W—H3WB | 0.8469 | C4—H4 | 0.9300 |
O4W—H4WA | 0.8571 | C5—H5 | 0.9300 |
O4W—H4WB | 0.8501 | ||
O1W—Na1—O2Wi | 89.59 (6) | Na1—O3W—H3WA | 104.0 |
O1W—Na1—O1 | 92.55 (6) | Na1—O3W—H3WB | 100.9 |
O2Wi—Na1—O1 | 174.05 (5) | H3WA—O3W—H3WB | 107.3 |
O1W—Na1—O2W | 86.19 (6) | Na1—O4W—H4WA | 105.9 |
O2Wi—Na1—O2W | 89.27 (5) | Na1—O4W—H4WB | 111.5 |
O1—Na1—O2W | 96.41 (5) | H4WA—O4W—H4WB | 107.4 |
O1W—Na1—O4W | 163.27 (5) | O1—N1—C1 | 120.51 (14) |
O2Wi—Na1—O4W | 83.50 (6) | O1—N1—C5 | 119.42 (14) |
O1—Na1—O4W | 95.86 (6) | C1—N1—C5 | 120.07 (15) |
O2W—Na1—O4W | 78.53 (6) | C6—N2—N3 | 104.47 (14) |
O1W—Na1—O3W | 109.49 (6) | N4—N3—N2 | 109.39 (14) |
O2Wi—Na1—O3W | 85.24 (5) | N3—N4—N5 | 109.73 (14) |
O1—Na1—O3W | 88.81 (5) | C6—N5—N4 | 104.48 (14) |
O2W—Na1—O3W | 163.30 (5) | N1—C1—C2 | 120.75 (16) |
O4W—Na1—O3W | 85.17 (6) | N1—C1—H1 | 119.6 |
O1W—Na1—Na1i | 87.03 (5) | C2—C1—H1 | 119.6 |
O2Wi—Na1—Na1i | 44.79 (4) | C1—C2—C3 | 120.88 (16) |
O1—Na1—Na1i | 140.86 (5) | C1—C2—H2 | 119.6 |
O2W—Na1—Na1i | 44.48 (4) | C3—C2—H2 | 119.6 |
O4W—Na1—Na1i | 77.33 (5) | C4—C3—C2 | 116.46 (16) |
O3W—Na1—Na1i | 128.08 (5) | C4—C3—C6 | 120.99 (15) |
N1—O1—Na1 | 118.00 (10) | C2—C3—C6 | 122.55 (15) |
Na1—O1W—H1WA | 124.0 | C5—C4—C3 | 120.99 (17) |
Na1—O1W—H1WB | 115.4 | C5—C4—H4 | 119.5 |
H1WA—O1W—H1WB | 108.1 | C3—C4—H4 | 119.5 |
Na1i—O2W—Na1 | 90.73 (5) | N1—C5—C4 | 120.86 (16) |
Na1i—O2W—H2WA | 109.3 | N1—C5—H5 | 119.6 |
Na1—O2W—H2WA | 125.5 | C4—C5—H5 | 119.6 |
Na1i—O2W—H2WB | 105.5 | N5—C6—N2 | 111.93 (15) |
Na1—O2W—H2WB | 116.3 | N5—C6—C3 | 123.24 (15) |
H2WA—O2W—H2WB | 106.5 | N2—C6—C3 | 124.82 (15) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···N2ii | 0.85 | 1.98 | 2.832 (2) | 178 |
O1W—H1WB···N4iii | 0.86 | 1.97 | 2.817 (2) | 167 |
O2W—H2WA···O3Wiv | 0.85 | 2.02 | 2.857 (2) | 169 |
O2W—H2WB···N3iii | 0.87 | 2.02 | 2.878 (2) | 169 |
O3W—H3WA···O4Wv | 0.85 | 1.93 | 2.754 (2) | 163 |
O3W—H3WB···O1v | 0.85 | 2.07 | 2.836 (2) | 150 |
O4W—H4WA···O1Wi | 0.86 | 1.96 | 2.812 (2) | 172 |
O4W—H4WB···O1v | 0.85 | 1.95 | 2.7233 (19) | 151 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+1, −z; (iii) −x+2, −y+1, −z; (iv) x+1, y, z; (v) −x+1, −y, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Na2(C6H4N5O)2(H2O)8] |
Mr | 514.39 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 298 |
a, b, c (Å) | 6.887 (2), 7.5200 (15), 12.258 (5) |
α, β, γ (°) | 78.16 (4), 83.42 (4), 66.68 (3) |
V (Å3) | 570.2 (3) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 0.16 |
Crystal size (mm) | 0.25 × 0.15 × 0.10 |
Data collection | |
Diffractometer | Rigaku Mercury2 |
Absorption correction | Multi-scan (CrystalClear; Rigaku, 2005) |
Tmin, Tmax | 0.913, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 5833, 2594, 1933 |
Rint | 0.028 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.041, 0.108, 1.05 |
No. of reflections | 2594 |
No. of parameters | 154 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.23, −0.25 |
Computer programs: CrystalClear (Rigaku, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009), SHELXTL (Sheldrick, 2008).
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···N2i | 0.85 | 1.98 | 2.832 (2) | 178.4 |
O1W—H1WB···N4ii | 0.86 | 1.97 | 2.817 (2) | 167.4 |
O2W—H2WA···O3Wiii | 0.85 | 2.02 | 2.857 (2) | 169.1 |
O2W—H2WB···N3ii | 0.87 | 2.02 | 2.878 (2) | 169.4 |
O3W—H3WA···O4Wiv | 0.85 | 1.93 | 2.754 (2) | 162.9 |
O3W—H3WB···O1iv | 0.85 | 2.07 | 2.836 (2) | 150.4 |
O4W—H4WA···O1Wv | 0.86 | 1.96 | 2.812 (2) | 172.3 |
O4W—H4WB···O1iv | 0.85 | 1.95 | 2.7233 (19) | 150.8 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y+1, −z; (iii) x+1, y, z; (iv) −x+1, −y, −z+1; (v) −x+1, −y+1, −z+1. |
Acknowledgements
This work was supported by a start-up grant from Southeast University.
References
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Tetrazole compounds attracted more attention as phase transition dielectric materials for its application in micro-electronics, memory storage. With the purpose of obtaining phase transition crystals of tetrazol-pyridine compounds, its interaction with various metal ions has been studied and a series of new materials have been elaborated with this organic molecule (Zhao et al., 2008; Fu et al., 2008; Fu et al., 2007; Fu & Xiong 2008). In this paper, we describe the crystal structure of the title compound, tetraaquabis[5-(1-oxopyridin-4-yl)tetrazol-1-ide]sodium(I).
In the title compound, the asymmetric unit is composed of one organic anion, four H2O molecules and one Na+ cation. The NaI center, with slightly distorted octahedral geometry, is surrounded by six oxygen atoms. Two water molecules act as abridging ligand, resulting in the formation of dimeric unit (Fig. 1) organized around inversion center. In the organic anion, the tetrazole N atoms are deprotonated. The pyridine and tetrazole rings are nearly coplanar and only twisted from each other by a dihedral angle of 4.62 (1)°. The geometric parameters of the tetrazole rings are comparable to those in related molecules (Zhao et al., 2008; Fu et al., 2009).
In crystal structure, the intermolecular hydrogen bonds are formed by all H atoms of the water molecules with tetrazole N atoms or with the O atoms. The complex dinuclear cation units, [Na2(H2O)8]2+, are linked in the crystal through O–H···O H-bonds into broad infinite cation-cation sheet parallel to the (0 0 1) plane. The two-dimensional sheets are linked by organic anions through O—H···N and O—H···O H-bonds into a three-dimensional framework (Table 1 and Fig.2).