organic compounds
Re®nement
structure: SHELXTL; molecular graphics: SHELXTL; software used
to prepare material for publication: SHELXTL and PLATON (Spek,
1990).
Re®nement on F2
R[F2 > 2ꢄ(F2)] = 0.061
wR(F2) = 0.121
S = 0.930
3729 re¯ections
226 parameters
H atoms treated by a mixture of
independent and constrained
re®nement
w = 1/[ꢄ2(Fo2) + (0.0695P)2]
where P = (Fo2 + 2Fc2)/3
(Á/ꢄ)max < 0.001
3
Ê
Áꢅmax = 0.29 e A
The authors would like to thank the Malaysian Government
and Universiti Sains Malaysia for research grant R & D No.
305/p®zik/610942, the National Nature Science Foundation of
China and the China Postdoctoral Science Foundation. SSSR
thanks the Universiti Sains Malaysia for a Visiting Post-
doctoral Fellowship.
3
Ê
0.28 e A
Áꢅmin
=
Extinction correction: SHELXTL
(Sheldrick, 1997)
Extinction coef®cient: 0.014 (2)
Table 1
Selected geometric parameters (A, ).
ꢀ
Ê
N1ÐC1
N1ÐC11
N2ÐC10
N2ÐC9
1.339 (3)
1.340 (3)
1.332 (3)
1.339 (3)
N3ÐC5
N3ÐN4
N4ÐC12
O1ÐC12
1.290 (3)
1.371 (3)
1.378 (3)
1.216 (3)
Supplementary data for this paper are available from the IUCr electronic
archives (Reference: SK1396). Services for accessing these data are
described at the back of the journal.
C5ÐN3ÐN4
N3ÐN4ÐC12
O1ÐC12ÐN4
119.4 (2)
116.5 (2)
122.0 (2)
O1ÐC12ÐC13
N4ÐC12ÐC13
121.8 (2)
116.1 (2)
References
Ainscough, W., Brodie, A. M., Dobbs, A. J., Ranford, J. D. & Waters, J. M.
(1998). Inorg. Chim. Acta, 267, 27±34.
Chao, H., Li, R.-H., Ye, B.-H., Li, H., Feng, X.-L., Cai, J.-W., Zhou, J.-Y. & Ji,
L.-N. (1999). J. Chem. Soc. Dalton Trans. pp. 3711±3717.
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Cryst. C55, 574±576.
C5ÐN3ÐN4ÐC12
N3ÐN4ÐC12ÐO1
170.4 (2)
0.6 (3)
N3ÐN4ÐC12ÐC13
177.6 (2)
Fun, H.-K., Lu, Z.-L., Duan, C.-Y., Tian, Y.-P., You, X.-Z., Gong, X.-Y. & Guo,
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2076±2078.
Table 2
Hydrogen-bonding geometry (A, ).
ꢀ
Ê
DÐHÁ Á ÁA
DÐH
HÁ Á ÁA
DÁ Á ÁA
DÐHÁ Á ÁA
Lu, Z.-L., Duan, C.-Y., Tian, Y.-P., You, X.-Z., Fun, H.-K. & Sivakumar, K.
(1995). Acta Cryst. C51, 2078±2080.
N4ÐH4AÁ Á ÁO1W
O1WÐH1W1Á Á ÁN1i
O1WÐH2W1Á Á ÁN2ii
0.86
0.94 (3)
0.89 (5)
2.21
2.00 (4)
2.04 (5)
2.921 (3)
2.886 (3)
2.907 (3)
140
157 (3)
163 (4)
Lu, Z.-L., Kang, B.-S., Fun, H.-K., Razak, I. A. & Chinnakali, K. (1999). Acta
Cryst. C55, 89±91.
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Sivakumar, K. (1996). Acta Cryst. C52, 1720±1722.
Sangeetha, N. R., Pal, C. K., Ghosh, P. & Pal, S. (1996). J. Chem. Soc. Dalton
Trans. pp. 3293±3298.
Symmetry codes: (i) 2 x; 1 y; z; (ii) x 1; y; z.
Sheldrick, G. M. (1997). SHELXTL Software Reference Manual. Version 5.1.
Bruker AXS Inc., Madison, Wisconsin, USA.
Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments
Inc., Madison, Wisconsin, USA.
Spek, A. L. (1990). Acta Cryst. A46, C-34.
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(Siemens, 1996); data reduction: SAINT; program(s) used to solve
structure: SHELXTL (Sheldrick, 1997); program(s) used to re®ne
ꢁ
1018 Zhong-Lin Lu et al. C18H12N4OÁH2O
Acta Cryst. (2000). C56, 1017±1018