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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 64| Part 1| January 2008| Page m142
https://doi.org/10.1107/S1600536807057169

(Dicyanamido)[2-(2-pyridylmethyl­imino­meth­yl)phenolato]copper(II) monohydrate

Qi-Hua Zhao,a* Lei Zhang,a Lin Dua and Rui-Bin Fanga

aSchool of Chemical Science and Technology, Key Laboratory of Medicinal Chemistry for Natural Resources, Ministry of Education, Yunnan University, Kunming 650091, People's Republic of China
*Correspondence e-mail: qhzhao@ynu.edu.cn

(Received 16 October 2007; accepted 8 November 2007; online 12 December 2007)

The title compound, [Cu(C13H11N2O)(C2N3)]·H2O, is a mononuclear copper(II) complex in which the CuII ion has a slightly distorted square-planar geometry and is coordinated by two N atoms and one O atom from the Schiff base ligand and by an N atom from dicyanamide. The O atoms of water mol­ecules contribute to O—H⋯N, O—H⋯O hydrogen bonds, leading to the formation of sheets parallel to the ac plane. There are also weak inter­actions between inversion-related mol­ecules.

Related literature

For related literature, see: You & Zhu (2004[You, Z.-L. & Zhu, H.-L. (2004). Z. Anorg. Allg. Chem. 630, 2754-2760.]); Li & Zhang (2004[Li, Z.-X. & Zhang, X.-L. (2004). Acta Cryst. E60, m1017-m1019.]); You et al. (2004[You, Z.-L., Chen, B., Zhu, H.-L. & Liu, W.-S. (2004). Acta Cryst. E60, m884-m886.]); Zhang et al. (2005[Zhang, J.-H., Xi, Y., Wang, C., Li, J., Zhang, F.-X. & Ng, S. W. (2005). Acta Cryst. E61, m2338-m2339.]).

[Scheme 1]

Experimental

Crystal data

  • [Cu(C13H11N2O)(C2N3)]·H2O

  • Mr = 358.84

  • Monoclinic, P 21 /c

  • a = 9.8851 (12) Å

  • b = 7.0240 (6) Å

  • c = 21.398 (3) Å

  • β = 98.382 (9)°

  • V = 1469.9 (3) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 1.50 mm−1

  • T = 293 (2) K

  • 0.2 × 0.2 × 0.2 mm
Data collection

  • Rigaku Mercury2 CCD diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalStructure. Version 1.4.0. Rigaku Americas Corporation, The Woodlands, Texas, USA.]) Tmin = 0.693, Tmax = 0.741

  • 14839 measured reflections

  • 3487 independent reflections

  • 2664 reflections with I > 2σ(I)

  • Rint = 0.048
Refinement

  • R[F2 > 2σ(F2)] = 0.042

  • wR(F2) = 0.115

  • S = 1.04

  • 3487 reflections

  • 208 parameters

  • H-atom parameters constrained

  • Δρmax = 0.61 e Å−3

  • Δρmin = −0.35 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O1W—H1WA⋯N5i 0.88 2.08 2.947 (4) 173
O1W—H1WB⋯O1 0.88 2.04 2.909 (3) 167
O1W—H1WB⋯N3 0.88 2.69 3.157 (3) 115
Symmetry code: (i) -x, -y+1, -z+1.

Data collection: CrystalClear (Rigaku, 2005[Rigaku (2005). CrystalStructure. Version 1.4.0. Rigaku Americas Corporation, The Woodlands, Texas, USA.]); cell refinement: Crystal­Clear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997[Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997[Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.]); molecular graphics: SHELXTL (Sheldrick, 1999[Sheldrick, G. M. (1999). SHELXTL/PC. Version 5.1. Bruker AXS Inc., Madison, Wisconsin, USA.]); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536807057169/pk2057sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536807057169/pk2057Isup2.hkl

checkCIF report


Comment top

Transition metal compounds containing Schiff base ligands have been of great interest for many years. These compounds play an important role in the development of coordination chemistry due to their potential applications in catalysis and enzymatic reactions, magnetism and molecular architecture (You & Zhu, 2004; Li & Zhang, 2004). Here we report the structure of a complex that is formed by Cu(CH3COO)2, the Schiff base ligand 2-(pyridin-2-ylmethyliminomethyl)phenol and sodium dicyanamide.

As shown in Fig. 1, the asymmetric unit consists of a mononuclear [Cu(C13H11N2O)N(CN)2] and a H-bonded water molecule. The central CuII ion is four-coordinate and adopts a slightly distorted square-planar geometry that is defined by two N atoms and one O atom from the Schiff base ligand and another N atom from dicyanamide. The C7=N1 and C8—N1 distances of 1.293 (4) Å and 1.466 (4) Å indicate double and single bonds respectively. The bond angles around the CuII centre show some deviations from ideal square-planar geometry (You et al., 2004). Also, the closeness of the planes of inversion related molecules imply weak intramolecular interactions cross an inversion centre such that the distance between Cu1 and O1 of an inversion related phenolato is 2.814 (2) Å, which is much longer than Cu—O bond length.

The water molecule is involved in intermolecular (O1W—H1WA···N5) and intramolecular hydrogen bonds (O1W—H1WB···O1, O1W—H1WB···N3), which leads to sheets parallel to the ac plane (Fig. 2).

Related literature top

For related literature, see: You & Zhu (2004); Li & Zhang (2004); You et al. (2004); Zhang et al. (2005).

Experimental top

All chemicals used (reagent grade) were commercially available. Salicylaldehyde (0.122 g, 1 mmol) was dissolved in ethanol (5 mL) and ethanol solution (5 mL) containing 2-aminomethylpyridine (0.108 g, 1 mmol) was added slowly with stirring. The resulting yellow solution was continuously stirred for about 30 min at room temperature, and then Cu(CH3COO)2.H2O (0.200 g, 1 mmol) in aqueous solution (5 mL) was added with stirring homogeneously. Dark blue crystals suitable for X-ray ananlysis were obtained by slow evaporation at room temperature over several days (Zhang et al., 2005).

Refinement top

Water H atoms were located in a difference map and refined with distance restraints of O1W—H = 0.87 (2). Other H atoms were placed in calculated positions and allowed to ride on their attached C atoms with Uiso(H) = 1.2Ueq(C).

Structure description top

Transition metal compounds containing Schiff base ligands have been of great interest for many years. These compounds play an important role in the development of coordination chemistry due to their potential applications in catalysis and enzymatic reactions, magnetism and molecular architecture (You & Zhu, 2004; Li & Zhang, 2004). Here we report the structure of a complex that is formed by Cu(CH3COO)2, the Schiff base ligand 2-(pyridin-2-ylmethyliminomethyl)phenol and sodium dicyanamide.

As shown in Fig. 1, the asymmetric unit consists of a mononuclear [Cu(C13H11N2O)N(CN)2] and a H-bonded water molecule. The central CuII ion is four-coordinate and adopts a slightly distorted square-planar geometry that is defined by two N atoms and one O atom from the Schiff base ligand and another N atom from dicyanamide. The C7=N1 and C8—N1 distances of 1.293 (4) Å and 1.466 (4) Å indicate double and single bonds respectively. The bond angles around the CuII centre show some deviations from ideal square-planar geometry (You et al., 2004). Also, the closeness of the planes of inversion related molecules imply weak intramolecular interactions cross an inversion centre such that the distance between Cu1 and O1 of an inversion related phenolato is 2.814 (2) Å, which is much longer than Cu—O bond length.

The water molecule is involved in intermolecular (O1W—H1WA···N5) and intramolecular hydrogen bonds (O1W—H1WB···O1, O1W—H1WB···N3), which leads to sheets parallel to the ac plane (Fig. 2).

For related literature, see: You & Zhu (2004); Li & Zhang (2004); You et al. (2004); Zhang et al. (2005).

Computing details top

Data collection: CrystalClear (Rigaku, 2005); cell refinement: CrystalClear (Rigaku, 2005); data reduction: CrystalClear (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 1999).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.
[Figure 2] Fig. 2. A crystal packing diagram of the title compound, viewed along the c axis. Hydrogen bonds are shown as dashed lines.
(Dicyanamido)[2-(2-pyridylmethyliminomethyl)phenolato]copper(II) monohydrate top
Crystal data top
[Cu(C13H11N2O)(C2N3)]·H2OF(000) = 732
Mr = 358.84Dx = 1.622 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3146 reflections
a = 9.8851 (12) Åθ = 3.0–27.5°
b = 7.0240 (6) ŵ = 1.50 mm−1
c = 21.398 (3) ÅT = 293 K
β = 98.382 (9)°Prism, colourless
V = 1469.9 (3) Å30.2 × 0.2 × 0.2 mm
Z = 4
Data collection top
Rigaku Mercury2 CCD
diffractometer		3487 independent reflections
Radiation source: fine-focus sealed tube2664 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
Detector resolution: 13.6612 pixels mm-1θmax = 27.9°, θmin = 2.6°
ω scansh = −13→13
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2005)		k = −9→9
Tmin = 0.693, Tmax = 0.741l = −28→28
14839 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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.115H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0583P)2 + 0.2406P]
where P = (Fo2 + 2Fc2)/3
3487 reflections(Δ/σ)max = 0.001
208 parametersΔρmax = 0.61 e Å−3
0 restraintsΔρmin = −0.35 e Å−3
Crystal data top
[Cu(C13H11N2O)(C2N3)]·H2OV = 1469.9 (3) Å3
Mr = 358.84Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.8851 (12) ŵ = 1.50 mm−1
b = 7.0240 (6) ÅT = 293 K
c = 21.398 (3) Å0.2 × 0.2 × 0.2 mm
β = 98.382 (9)°
Data collection top
Rigaku Mercury2 CCD
diffractometer		3487 independent reflections
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2005)		2664 reflections with I > 2σ(I)
Tmin = 0.693, Tmax = 0.741Rint = 0.048
14839 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0420 restraints
wR(F2) = 0.115H-atom parameters constrained
S = 1.04Δρmax = 0.61 e Å−3
3487 reflectionsΔρmin = −0.35 e Å−3
208 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 > 2σ(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
Cu10.56134 (3)0.30788 (5)0.548195 (15)0.04185 (13)
O10.42489 (19)0.2985 (3)0.47469 (10)0.0489 (5)
N20.7131 (2)0.3036 (3)0.62161 (11)0.0411 (5)
N10.6994 (2)0.1915 (3)0.50553 (12)0.0463 (6)
C10.4349 (3)0.2127 (4)0.41987 (14)0.0439 (6)
N30.4226 (2)0.3912 (4)0.59818 (11)0.0477 (5)
O1W0.1486 (2)0.3114 (5)0.50627 (14)0.0968 (11)
H1WA0.09840.30910.46900.116*
H1WB0.23220.32660.49740.116*
C100.7040 (3)0.3557 (4)0.68161 (15)0.0508 (7)
H10A0.62190.40510.69080.061*
C70.6801 (3)0.1162 (4)0.44982 (13)0.0454 (6)
H7A0.75360.05210.43700.055*
C60.3203 (3)0.2118 (4)0.37236 (14)0.0501 (7)
H6A0.23840.26470.38050.060*
N40.2314 (2)0.4829 (5)0.65140 (12)0.0617 (7)
C140.3289 (3)0.4396 (4)0.62031 (12)0.0436 (6)
C30.5580 (3)0.0428 (4)0.34622 (14)0.0525 (7)
H3A0.6374−0.01630.33770.063*
C80.8366 (3)0.1772 (5)0.54199 (15)0.0582 (8)
H8A0.89860.26150.52420.070*
H8B0.87040.04800.54000.070*
C130.9430 (3)0.2075 (5)0.65564 (17)0.0584 (8)
H13A1.02410.15620.64600.070*
C20.5558 (3)0.1225 (4)0.40608 (13)0.0441 (6)
C110.8115 (4)0.3384 (5)0.72932 (16)0.0616 (8)
H11A0.80300.37800.77000.074*
C40.4466 (3)0.0493 (5)0.29979 (15)0.0594 (8)
H4B0.4506−0.00140.26000.071*
C90.8314 (3)0.2302 (4)0.60885 (14)0.0456 (6)
C120.9325 (3)0.2615 (5)0.71624 (18)0.0652 (9)
H12A1.00620.24640.74820.078*
C50.3281 (3)0.1335 (4)0.31392 (15)0.0549 (8)
H5A0.25140.13730.28310.066*
C150.1320 (3)0.5962 (5)0.62805 (14)0.0545 (7)
N50.0420 (3)0.6967 (5)0.61320 (16)0.0770 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.03160 (19)0.0507 (2)0.0433 (2)0.00257 (13)0.00549 (13)0.00151 (14)
O10.0344 (10)0.0648 (13)0.0469 (11)0.0028 (8)0.0043 (8)−0.0062 (9)
N20.0357 (11)0.0430 (12)0.0442 (13)0.0004 (9)0.0047 (9)0.0042 (9)
N10.0312 (11)0.0562 (14)0.0521 (14)−0.0002 (9)0.0083 (10)0.0005 (11)
C10.0412 (14)0.0423 (15)0.0486 (17)−0.0065 (11)0.0073 (11)0.0018 (12)
N30.0408 (12)0.0539 (14)0.0489 (14)0.0061 (11)0.0080 (10)0.0039 (11)
O1W0.0436 (13)0.174 (3)0.0718 (18)−0.0051 (16)0.0055 (12)−0.0185 (18)
C100.0467 (16)0.0547 (16)0.0497 (17)0.0006 (13)0.0028 (13)0.0026 (13)
C70.0406 (14)0.0480 (15)0.0501 (17)0.0011 (12)0.0145 (12)0.0022 (13)
C60.0427 (15)0.0533 (17)0.0525 (18)−0.0056 (12)0.0004 (12)−0.0015 (13)
N40.0453 (14)0.096 (2)0.0449 (14)0.0191 (14)0.0118 (11)0.0100 (14)
C140.0391 (14)0.0506 (15)0.0396 (14)0.0007 (11)0.0008 (11)0.0042 (12)
C30.0577 (17)0.0534 (17)0.0491 (17)−0.0048 (13)0.0165 (14)0.0012 (13)
C80.0320 (14)0.082 (2)0.061 (2)0.0052 (14)0.0089 (13)−0.0044 (16)
C130.0336 (15)0.069 (2)0.070 (2)0.0030 (13)−0.0012 (13)−0.0001 (17)
C20.0431 (14)0.0453 (14)0.0448 (16)−0.0048 (11)0.0099 (11)0.0029 (12)
C110.065 (2)0.068 (2)0.0484 (18)−0.0034 (16)−0.0009 (15)−0.0006 (15)
C40.073 (2)0.0593 (19)0.0467 (18)−0.0120 (16)0.0101 (15)−0.0048 (14)
C90.0321 (13)0.0475 (15)0.0569 (17)−0.0037 (11)0.0056 (11)0.0026 (13)
C120.0453 (18)0.073 (2)0.071 (2)−0.0014 (16)−0.0122 (15)0.0050 (18)
C50.0582 (18)0.0539 (16)0.0496 (18)−0.0096 (14)−0.0025 (14)0.0038 (14)
C150.0403 (15)0.079 (2)0.0451 (16)0.0023 (15)0.0084 (12)−0.0045 (15)
N50.0517 (17)0.104 (3)0.074 (2)0.0257 (16)0.0057 (14)−0.0008 (17)
Geometric parameters (Å, º) top
Cu1—O11.9181 (19)C6—H6A0.9300
Cu1—N11.931 (2)N4—C141.284 (4)
Cu1—N31.948 (2)N4—C151.306 (4)
Cu1—N22.008 (2)C3—C41.372 (4)
O1—C11.335 (4)C3—C21.401 (4)
N2—C91.342 (4)C3—H3A0.9300
N2—C101.351 (4)C8—C91.487 (4)
N1—C71.293 (4)C8—H8A0.9700
N1—C81.466 (4)C8—H8B0.9700
C1—C61.407 (4)C13—C121.369 (5)
C1—C21.421 (4)C13—C91.386 (4)
N3—C141.152 (3)C13—H13A0.9300
O1W—H1WA0.8754C11—C121.377 (5)
O1W—H1WB0.8814C11—H11A0.9300
C10—C111.367 (4)C4—C51.384 (4)
C10—H10A0.9300C4—H4B0.9300
C7—C21.432 (4)C12—H12A0.9300
C7—H7A0.9300C5—H5A0.9300
C6—C51.379 (4)C15—N51.144 (4)
O1—Cu1—N193.37 (9)C4—C3—H3A119.0
O1—Cu1—N389.62 (9)C2—C3—H3A119.0
N1—Cu1—N3171.71 (10)N1—C8—C9109.6 (2)
O1—Cu1—N2175.47 (9)N1—C8—H8A109.7
N1—Cu1—N282.22 (10)C9—C8—H8A109.7
N3—Cu1—N294.61 (10)N1—C8—H8B109.7
C1—O1—Cu1127.05 (18)C9—C8—H8B109.7
C9—N2—C10118.6 (2)H8A—C8—H8B108.2
C9—N2—Cu1114.9 (2)C12—C13—C9119.3 (3)
C10—N2—Cu1126.45 (19)C12—C13—H13A120.3
C7—N1—C8117.6 (2)C9—C13—H13A120.3
C7—N1—Cu1126.15 (19)C3—C2—C1119.5 (3)
C8—N1—Cu1116.1 (2)C3—C2—C7117.3 (3)
O1—C1—C6118.8 (3)C1—C2—C7123.0 (3)
O1—C1—C2123.8 (3)C10—C11—C12119.1 (3)
C6—C1—C2117.4 (3)C10—C11—H11A120.5
C14—N3—Cu1170.9 (2)C12—C11—H11A120.5
H1WA—O1W—H1WB103.3C3—C4—C5118.1 (3)
N2—C10—C11122.3 (3)C3—C4—H4B120.9
N2—C10—H10A118.9C5—C4—H4B120.9
C11—C10—H10A118.9N2—C9—C13121.5 (3)
N1—C7—C2125.9 (3)N2—C9—C8116.4 (2)
N1—C7—H7A117.0C13—C9—C8122.1 (3)
C2—C7—H7A117.0C13—C12—C11119.3 (3)
C5—C6—C1120.8 (3)C13—C12—H12A120.4
C5—C6—H6A119.6C11—C12—H12A120.4
C1—C6—H6A119.6C6—C5—C4122.0 (3)
C14—N4—C15121.7 (3)C6—C5—H5A119.0
N3—C14—N4172.7 (3)C4—C5—H5A119.0
C4—C3—C2122.1 (3)N5—C15—N4173.6 (3)
N1—Cu1—O1—C17.4 (2)C4—C3—C2—C7−176.8 (3)
N3—Cu1—O1—C1−164.8 (2)O1—C1—C2—C3−177.5 (2)
N1—Cu1—N2—C90.57 (19)C6—C1—C2—C32.0 (4)
N3—Cu1—N2—C9172.9 (2)O1—C1—C2—C7−0.6 (4)
N1—Cu1—N2—C10−175.2 (2)C6—C1—C2—C7178.9 (3)
N3—Cu1—N2—C10−2.9 (2)N1—C7—C2—C3175.9 (3)
O1—Cu1—N1—C7−8.8 (3)N1—C7—C2—C1−1.1 (5)
N2—Cu1—N1—C7170.1 (3)N2—C10—C11—C12−1.4 (5)
O1—Cu1—N1—C8175.4 (2)C2—C3—C4—C5−1.7 (5)
N2—Cu1—N1—C8−5.6 (2)C10—N2—C9—C13−0.1 (4)
Cu1—O1—C1—C6176.29 (19)Cu1—N2—C9—C13−176.2 (2)
Cu1—O1—C1—C2−4.3 (4)C10—N2—C9—C8−179.3 (3)
C9—N2—C10—C110.8 (4)Cu1—N2—C9—C84.5 (3)
Cu1—N2—C10—C11176.5 (2)C12—C13—C9—N2−0.1 (5)
C8—N1—C7—C2−177.1 (3)C12—C13—C9—C8179.1 (3)
Cu1—N1—C7—C27.2 (4)N1—C8—C9—N2−8.7 (4)
O1—C1—C6—C5176.7 (3)N1—C8—C9—C13172.0 (3)
C2—C1—C6—C5−2.8 (4)C9—C13—C12—C11−0.4 (5)
C7—N1—C8—C9−167.0 (3)C10—C11—C12—C131.2 (5)
Cu1—N1—C8—C99.1 (3)C1—C6—C5—C41.4 (5)
C4—C3—C2—C10.2 (4)C3—C4—C5—C60.9 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···N5i0.882.082.947 (4)173
O1W—H1WB···O10.882.042.909 (3)167
O1W—H1WB···N30.882.693.157 (3)115
Symmetry code: (i) −x, −y+1, −z+1.

Experimental details

Crystal data
Chemical formula[Cu(C13H11N2O)(C2N3)]·H2O
Mr358.84
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)9.8851 (12), 7.0240 (6), 21.398 (3)
β (°) 98.382 (9)
V (Å3)1469.9 (3)
Z4
Radiation typeMo Kα
µ (mm−1)1.50
Crystal size (mm)0.2 × 0.2 × 0.2
Data collection
DiffractometerRigaku Mercury2 CCD
Absorption correctionMulti-scan
(CrystalClear; Rigaku, 2005)
Tmin, Tmax0.693, 0.741
No. of measured, independent and
observed [I > 2σ(I)] reflections		14839, 3487, 2664
Rint0.048
(sin θ/λ)max (Å−1)0.658
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.115, 1.04
No. of reflections3487
No. of parameters208
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)0.61, −0.35

Computer programs: CrystalClear (Rigaku, 2005), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Sheldrick, 1999).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···N5i0.882.082.947 (4)172.6
O1W—H1WB···O10.882.042.909 (3)167.4
O1W—H1WB···N30.882.693.157 (3)114.7
Symmetry code: (i) −x, −y+1, −z+1.
 

Acknowledgements

This work was financially supported by the NNSFC (No. 20361004 and 20561004), the Key Project of the Chinese Ministry of Education (No. 205147), the Specialized Research Fund for the Doctoral Program of Higher Education (No. 2006673015) and the NSF of Yunnan Province (No. 2004E0008M and 2003RC13).

References

First citationLi, Z.-X. & Zhang, X.-L. (2004). Acta Cryst. E60, m1017–m1019.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
 First citationRigaku (2005). CrystalStructure. Version 1.4.0. Rigaku Americas Corporation, The Woodlands, Texas, USA.  Google Scholar
 First citationSheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.  Google Scholar
 First citationSheldrick, G. M. (1999). SHELXTL/PC. Version 5.1. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
 First citationYou, Z.-L., Chen, B., Zhu, H.-L. & Liu, W.-S. (2004). Acta Cryst. E60, m884–m886.  Web of Science CSD CrossRef IUCr Journals Google Scholar
 First citationYou, Z.-L. & Zhu, H.-L. (2004). Z. Anorg. Allg. Chem. 630, 2754–2760.  Web of Science CSD CrossRef CAS Google Scholar
 First citationZhang, J.-H., Xi, Y., Wang, C., Li, J., Zhang, F.-X. & Ng, S. W. (2005). Acta Cryst. E61, m2338–m2339.  Web of Science CSD CrossRef IUCr Journals Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

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ISSN: 2056-9890
Volume 64| Part 1| January 2008| Page m142
https://doi.org/10.1107/S1600536807057169
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