(IUCr) Bis(4-fluorobenzoato-[kappa]2O,O')bis(nicotinamide-[kappa]N1)zinc(II) monohydrate

Volume 64
Part 3
Pages m460-m461
March 2008

Received 22 January 2008
Accepted 4 February 2008
Online 6 February 2008

Key indicators
Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R = 0.058
wR = 0.153
Data-to-parameter ratio = 14.7
Details

Bis(4-fluorobenzoato-²O,O')bis(nicotinamide-N¹)zinc(II) monohydrate

Tuncer Hökelek,^a Nagihan Çaylak ^b and Hacali Necefoglu ^c ^*

^aDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey,^bDepartment of Physics, Faculty of Arts and Science, Sakarya University, 54187 Esentepe, Adapazari, Turkey, and ^cDepartment of Chemistry, Kafkas University, 63100 Kars, Turkey
Correspondence e-mail: merzifon@hacettepe.edu.tr

The title compound, [Zn(C₇H₄FO₂)₂(C₆H₆N₂O)₂]·H₂O, is a monomeric complex. It contains two 4-fluorobenzoate and two nicotinamide ligands and one uncoordinated water molecule. The 4-fluorobenzoates act as bidentate chelating ligands, while the nicotinamides are monodentate. The six-coordinate geometry around the Zn^II atom may be described as highly distorted octahedral, with the two nicotinamide ligands arranged cis. Intermolecular O-HO and N-HO hydrogen bonds link the molecules into a supramolecular structure.

Related literature

For general background, see: Adiwidjaja et al. (1978); Amiraslanov et al. (1979); Antsyshkina et al. (1980); Bigoli et al. (1972); Day & Selbin (1969); Krishnamachari (1974); Nadzhafov, Shnulin & Mamedov (1981); Shnulin et al. (1981). For related structures, see: Amiraslanov et al. (1980); Capilla & Aranda (1979); Clegg et al. (1986a,b, 1987); Guseinov et al. (1984); Hökelek et al. (2007); Hökelek & Necefoglu (1996, 2001); Nadzhafov, Usubaliev et al. (1981); Necefoglu et al. (2002); Niekerk et al. (1953); Usubaliev et al. (1992).

Experimental

Crystal data

[Zn(C₇H₄FO₂)₂(C₆H₆N₂O)₂]·H₂O
M_r = 605.87
Triclinic, $[P \overline 1]$
a = 8.2363 (2) Å
b = 12.3711 (2) Å
c = 14.8971 (3) Å
= 113.178 (14)°
= 99.015 (17)°
= 99.465 (16)°
V = 1334.7 (2) Å³
Z = 2
Mo K radiation
= 0.99 mm^-1
T = 294 (2) K
0.30 × 0.25 × 0.20 mm

Data collection

Enraf-Nonius TurboCAD-4 diffractometer
Absorption correction: scan (North et al., 1968) T_min = 0.735, T_max = 0.816
5794 measured reflections
5401 independent reflections
4454 reflections with I > 2(I)
R_int = 0.058
3 standard reflections frequency: 120 min intensity decay: 1%

Refinement

R[F² > 2(F²)] = 0.058
wR(F²) = 0.152
S = 1.14
5401 reflections
368 parameters
4 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.70 e Å^-3
_min = -0.90 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Zn-O1	1.978 (2)
Zn-O2	2.564 (3)
Zn-O3	2.010 (3)
Zn-O4	2.458 (3)
Zn-N1	2.079 (2)
Zn-N3	2.095 (3)

O1-Zn-O2	55.96 (12)
O1-Zn-O3	142.65 (12)
O1-Zn-O4	97.49 (10)
O1-Zn-N1	102.97 (9)
O1-Zn-N3	106.17 (10)
O2-Zn-O3	93.35 (10)
O2-Zn-O4	88.13 (10)
O2-Zn-N1	158.51 (9)
O2-Zn-N3	90.70 (9)
O3-Zn-O4	57.04 (10)
O3-Zn-N1	104.14 (10)
O3-Zn-N3	93.66 (11)
O4-Zn-N1	90.96 (10)
O4-Zn-N3	150.53 (10)
N1-Zn-N3	100.39 (10)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O7-H71O1	0.97 (7)	2.08 (7)	2.910 (8)	144 (6)
O7-H72O4ⁱ	0.92 (8)	1.81 (8)	2.713 (10)	167 (8)
N2-H2AO5ⁱⁱ	0.86	2.07	2.905 (4)	165
N2-H2BO6ⁱⁱⁱ	0.86	2.15	2.977 (4)	161
N4-H4AO2^iv	0.86	2.14	2.961 (4)	159
N4-H4BO2^v	0.86	2.11	2.920 (4)	157
Symmetry codes: (i) -x+1, -y, -z; (ii) -x, -y, -z+1; (iii) x, y-1, z; (iv) -x, -y+1, -z; (v) x-1, y, z.

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2118 ).

Acknowledgements

The authors acknowledge the purchase of a CAD-4 diffractometer under grant DPT/TBAG1 of the Scientific and Technical Research Council of Turkey.

References

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