Tetra-aqua-bis(5-hydroxy-nicotinato-κN)cadmium(II).

The title compound, [Cd(C(6)H(4)NO(3))(2)(H(2)O)(4)], was obtained by the reaction of cadmium chloride with 5-hydroxy-nicotinic acid. The Cd(II) atom is located on an inversion centre and is coordinated by two N atoms from two 5-hydroxy-nicotinic acid ligands and four water mol-ecules in a distorted octa-hedral geometry. The structure is stabilized by inter-molecular O-H⋯O hydrogen bonds, forming a three-dimensional network.

Related literature

For cadmium componds and their photoluminescent properties, see: He et al. (2008 ▶); Kang et al. (2007 ▶); Zhang et al. (2006 ▶); Zora et al. (2006 ▶).

Experimental

Crystal data

[Cd(C6H4NO3)2(H2O)4]

M = 460.68

Triclinic,

a = 7.2190 (1) Å

b = 7.2510 (1) Å

c = 8.9260 (1) Å

α = 70.377 (1)°

β = 68.154 (1)°

γ = 65.7170 (10)°

V = 385.97 (1) Å3

Z = 1

Mo Kα radiation

μ = 1.48 mm−1

T = 296 (2) K

0.27 × 0.17 × 0.07 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.667, T max = 0.903

6067 measured reflections

1759 independent reflections

1754 reflections with I > 2σ(I)

R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.016

wR(F 2) = 0.042

S = 1.09

1759 reflections

131 parameters

7 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.36 e Å−3

Δρmin = −0.34 e Å−3

Data collection: SMART (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: XPREP (Bruker, 2004 ▶); program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808035903/at2660sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808035903/at2660Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(C6H4NO3)2(H2O)4]	Z = 1
Mr = 460.68	F000 = 230
Triclinic, P1	Dx = 1.982 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 7.21900 (10) Å	Cell parameters from 5615 reflections
b = 7.25100 (10) Å	θ = 2.5–27.5º
c = 8.92600 (10) Å	µ = 1.48 mm−1
α = 70.3770 (10)º	T = 296 (2) K
β = 68.1540 (10)º	Sheet, colourless
γ = 65.7170 (10)º	0.27 × 0.17 × 0.07 mm
V = 385.972 (9) Å3

Bruker APEXII diffractometer	1759 independent reflections
Radiation source: fine-focus sealed tube	1754 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.017
T = 296(2) K	θmax = 27.5º
ω scans	θmin = 2.5º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.667, Tmax = 0.903	k = −9→9
6067 measured reflections	l = −11→11

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.016	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.042	w = 1/[σ2(Fo2) + (0.0249P)2 + 0.1253P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
1759 reflections	Δρmax = 0.36 e Å−3
131 parameters	Δρmin = −0.33 e Å−3
7 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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 > 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	0.5000	0.5000	1.0000	0.02626 (6)
O1	0.8938 (2)	0.7990 (2)	0.32463 (16)	0.0427 (3)
O1W	0.2684 (3)	0.3168 (3)	1.07212 (17)	0.0482 (4)
H1WA	0.287 (5)	0.249 (4)	1.009 (3)	0.072*
H1WB	0.209 (5)	0.270 (4)	1.163 (2)	0.072*
O2	0.6901 (2)	0.8709 (2)	0.16430 (15)	0.0429 (3)
O2W	0.7595 (2)	0.2074 (2)	0.92481 (18)	0.0478 (4)
H2WA	0.881 (3)	0.189 (4)	0.865 (3)	0.072*
H2WB	0.762 (5)	0.098 (3)	0.994 (3)	0.072*
O3	0.0066 (2)	0.7675 (2)	0.58671 (17)	0.0400 (3)
H3	0.002 (4)	0.785 (4)	0.491 (2)	0.053 (7)*
N1	0.4459 (2)	0.6297 (2)	0.74305 (16)	0.0264 (3)
C1	0.5945 (2)	0.6740 (2)	0.60554 (19)	0.0267 (3)
H1A	0.7280	0.6483	0.6138	0.032*
C2	0.5560 (2)	0.7568 (2)	0.45137 (18)	0.0245 (3)
C3	0.3595 (3)	0.7885 (2)	0.43778 (19)	0.0263 (3)
H3A	0.3310	0.8402	0.3354	0.032*
C4	0.2061 (2)	0.7415 (2)	0.5802 (2)	0.0270 (3)
C5	0.2549 (2)	0.6655 (3)	0.73035 (19)	0.0276 (3)
H5A	0.1507	0.6383	0.8260	0.033*
C6	0.7273 (3)	0.8123 (2)	0.30121 (19)	0.0288 (3)

	U11	U22	U33	U12	U13	U23
Cd1	0.02499 (9)	0.03841 (10)	0.01604 (8)	−0.01493 (7)	−0.00552 (6)	−0.00099 (6)
O1	0.0313 (6)	0.0688 (9)	0.0266 (6)	−0.0259 (6)	−0.0010 (5)	−0.0044 (6)
O1W	0.0589 (9)	0.0749 (10)	0.0276 (6)	−0.0484 (8)	−0.0017 (6)	−0.0091 (7)
O2	0.0587 (8)	0.0592 (8)	0.0199 (6)	−0.0385 (7)	−0.0088 (5)	0.0028 (5)
O2W	0.0368 (7)	0.0424 (7)	0.0347 (7)	−0.0075 (6)	0.0072 (6)	0.0013 (6)
O3	0.0285 (6)	0.0620 (8)	0.0326 (7)	−0.0220 (6)	−0.0135 (5)	0.0007 (6)
N1	0.0258 (6)	0.0362 (7)	0.0187 (6)	−0.0141 (5)	−0.0068 (5)	−0.0018 (5)
C1	0.0252 (7)	0.0376 (8)	0.0208 (7)	−0.0155 (6)	−0.0064 (6)	−0.0037 (6)
C2	0.0278 (7)	0.0271 (7)	0.0195 (7)	−0.0128 (6)	−0.0046 (6)	−0.0033 (5)
C3	0.0312 (7)	0.0288 (7)	0.0207 (7)	−0.0120 (6)	−0.0109 (6)	−0.0005 (5)
C4	0.0249 (7)	0.0305 (7)	0.0281 (7)	−0.0112 (6)	−0.0107 (6)	−0.0026 (6)
C5	0.0254 (7)	0.0358 (8)	0.0219 (7)	−0.0143 (6)	−0.0053 (6)	−0.0023 (6)
C6	0.0340 (8)	0.0319 (8)	0.0206 (7)	−0.0166 (6)	−0.0025 (6)	−0.0038 (6)

Cd1—O2W	2.2830 (14)	O3—C4	1.3543 (19)
Cd1—O2Wi	2.2830 (14)	O3—H3	0.830 (17)
Cd1—N1i	2.2831 (13)	N1—C5	1.335 (2)
Cd1—N1	2.2831 (13)	N1—C1	1.3411 (19)
Cd1—O1W	2.3291 (13)	C1—C2	1.387 (2)
Cd1—O1Wi	2.3291 (13)	C1—H1A	0.9300
O1—C6	1.255 (2)	C2—C3	1.385 (2)
O1W—H1WA	0.809 (17)	C2—C6	1.517 (2)
O1W—H1WB	0.794 (17)	C3—C4	1.389 (2)
O2—C6	1.244 (2)	C3—H3A	0.9300
O2W—H2WA	0.823 (17)	C4—C5	1.386 (2)
O2W—H2WB	0.822 (17)	C5—H5A	0.9300
O2W—Cd1—O2Wi	180.0	C5—N1—C1	118.64 (13)
O2W—Cd1—N1i	87.79 (5)	C5—N1—Cd1	117.86 (10)
O2Wi—Cd1—N1i	92.21 (5)	C1—N1—Cd1	123.49 (10)
O2W—Cd1—N1	92.21 (5)	N1—C1—C2	122.29 (14)
O2Wi—Cd1—N1	87.79 (5)	N1—C1—H1A	118.9
N1i—Cd1—N1	180.000 (1)	C2—C1—H1A	118.9
O2W—Cd1—O1W	85.72 (6)	C3—C2—C1	118.97 (14)
O2Wi—Cd1—O1W	94.28 (6)	C3—C2—C6	121.06 (14)
N1i—Cd1—O1W	90.57 (5)	C1—C2—C6	119.96 (14)
N1—Cd1—O1W	89.43 (5)	C2—C3—C4	118.68 (14)
O2W—Cd1—O1Wi	94.28 (6)	C2—C3—H3A	120.7
O2Wi—Cd1—O1Wi	85.72 (6)	C4—C3—H3A	120.7
N1i—Cd1—O1Wi	89.43 (5)	O3—C4—C5	115.78 (14)
N1—Cd1—O1Wi	90.57 (5)	O3—C4—C3	125.40 (14)
O1W—Cd1—O1Wi	180.0	C5—C4—C3	118.81 (14)
Cd1—O1W—H1WA	117 (2)	N1—C5—C4	122.55 (14)
Cd1—O1W—H1WB	127 (2)	N1—C5—H5A	118.7
H1WA—O1W—H1WB	110 (2)	C4—C5—H5A	118.7
Cd1—O2W—H2WA	131 (2)	O2—C6—O1	125.02 (15)
Cd1—O2W—H2WB	117 (2)	O2—C6—C2	117.26 (15)
H2WA—O2W—H2WB	105 (2)	O1—C6—C2	117.71 (14)
C4—O3—H3	108.2 (19)
O2W—Cd1—N1—C5	119.15 (12)	C1—C2—C3—C4	1.8 (2)
O2Wi—Cd1—N1—C5	−60.85 (12)	C6—C2—C3—C4	−177.83 (14)
O1W—Cd1—N1—C5	33.45 (13)	C2—C3—C4—O3	178.81 (15)
O1Wi—Cd1—N1—C5	−146.55 (13)	C2—C3—C4—C5	0.2 (2)
O2W—Cd1—N1—C1	−61.78 (13)	C1—N1—C5—C4	1.7 (2)
O2Wi—Cd1—N1—C1	118.22 (13)	Cd1—N1—C5—C4	−179.16 (12)
O1W—Cd1—N1—C1	−147.47 (13)	O3—C4—C5—N1	179.22 (15)
O1Wi—Cd1—N1—C1	32.53 (13)	C3—C4—C5—N1	−2.1 (2)
C5—N1—C1—C2	0.5 (2)	C3—C2—C6—O2	−5.8 (2)
Cd1—N1—C1—C2	−178.62 (11)	C1—C2—C6—O2	174.61 (15)
N1—C1—C2—C3	−2.2 (2)	C3—C2—C6—O1	173.06 (16)
N1—C1—C2—C6	177.42 (14)	C1—C2—C6—O1	−6.6 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2ii	0.809 (17)	1.941 (17)	2.742 (2)	171 (3)
O1W—H1WB···O3iii	0.794 (17)	2.201 (18)	2.9728 (19)	164 (3)
O2W—H2WA···O1iv	0.823 (17)	1.867 (18)	2.6556 (18)	160 (3)
O2W—H2WB···O2v	0.822 (17)	1.933 (17)	2.7349 (19)	165 (3)
O3—H3···O1vi	0.830 (17)	1.878 (19)	2.6637 (19)	157 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O2i	0.81 (2)	1.94 (2)	2.742 (2)	171 (3)
O1W—H1WB⋯O3ii	0.79 (2)	2.20 (2)	2.973 (2)	164 (3)
O2W—H2WA⋯O1iii	0.82 (2)	1.87 (2)	2.656 (2)	160 (3)
O2W—H2WB⋯O2iv	0.82 (2)	1.93 (2)	2.735 (2)	165 (3)
O3—H3⋯O1v	0.83 (2)	1.88 (2)	2.664 (2)	157 (3)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .