Tetra-aqua-bis-[2-(pyridin-4-yl-κN)pyrimidine-5-carboxyl-ato]zinc.

In the title complex, [Zn(C(10)H(6)N(3)O(2))(2)(H(2)O)(4)], the Zn(II) ion lies on an inversion center and is coordinated in a slightly distorted octa-hedral geometry by two N atoms from two 2-(pyridin-4-yl)pyrimidine-5-carboxyl-ate ligands and four water mol-ecules. In the symmetry-unique part of the mol-ecule, the pyridine and pyrimidine rings form a dihedral angle of 7.0 (1)°. In the crystal, the coordinating water mol-ecules act as donor groups and carboxyl-ate O atoms act as acceptors in O-H⋯O hydrogen bonds, forming a three-dimensional network.

Related literature

For a general background to supra­molecular chemistry, see: Collet et al. (1996 ▶). For general syntheses and applications of MOFs, see: Sen et al. (2012 ▶); Saha et al. (2012 ▶). For a related structure, see: Piao & Xuan (2011 ▶).

Experimental

Crystal data

[Zn(C10H6N3O2)2(H2O)4]

M = 537.79

Triclinic,

a = 6.2764 (7) Å

b = 6.9208 (7) Å

c = 12.7810 (17) Å

α = 99.676 (7)°

β = 92.638 (7)°

γ = 112.639 (5)°

V = 501.36 (10) Å3

Z = 1

Mo Kα radiation

μ = 1.29 mm−1

T = 150 K

0.26 × 0.20 × 0.04 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▶) T min = 0.730, T max = 0.950

8143 measured reflections

2184 independent reflections

2030 reflections with I > 2σ(I)

R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.089

S = 1.14

2184 reflections

176 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.05 e Å−3

Δρmin = −0.61 e Å−3

Data collection: SMART (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXL97.

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681204411X/lh5541sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681204411X/lh5541Isup2.hkl

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

[Zn(C10H6N3O2)2(H2O)4]	Z = 1
Mr = 537.79	F(000) = 276
Triclinic, P1	Dx = 1.781 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.2764 (7) Å	Cell parameters from 246 reflections
b = 6.9208 (7) Å	θ = 2.6–27.6°
c = 12.7810 (17) Å	µ = 1.29 mm−1
α = 99.676 (7)°	T = 150 K
β = 92.638 (7)°	Block, colourless
γ = 112.639 (5)°	0.26 × 0.20 × 0.04 mm
V = 501.36 (10) Å3

Bruker SMART CCD diffractometer	2184 independent reflections
Radiation source: fine-focus sealed tube	2030 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
fine–focus sealed tube scans	θmax = 27.4°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −8→8
Tmin = 0.730, Tmax = 0.950	k = −8→8
8143 measured reflections	l = −16→16

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089	H atoms treated by a mixture of independent and constrained refinement
S = 1.14	w = 1/[σ2(Fo2) + (0.0522P)2 + 0.1478P] where P = (Fo2 + 2Fc2)/3
2184 reflections	(Δ/σ)max < 0.001
176 parameters	Δρmax = 1.05 e Å−3
4 restraints	Δρmin = −0.61 e Å−3

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
Zn	0.0000	0.0000	0.0000	0.01467 (13)
O1	0.1899 (3)	−0.1897 (2)	−0.03156 (12)	0.0170 (3)
H1A	0.129 (5)	−0.303 (3)	−0.0767 (17)	0.028 (7)*
H1B	0.238 (6)	−0.227 (6)	0.0190 (19)	0.051 (10)*
O2	0.2499 (3)	0.2665 (3)	−0.05357 (13)	0.0196 (3)
H2A	0.184 (5)	0.334 (5)	−0.080 (2)	0.044 (9)*
H2B	0.365 (4)	0.265 (5)	−0.082 (2)	0.046 (10)*
N3	0.1681 (3)	0.1214 (3)	0.16096 (14)	0.0152 (4)
C4	0.0418 (4)	0.1047 (3)	0.24398 (17)	0.0165 (4)
H4	−0.1216	0.0610	0.2296	0.020*
C5	0.1386 (4)	0.1481 (3)	0.34911 (16)	0.0159 (4)
H5	0.0430	0.1334	0.4053	0.019*
C6	0.3782 (4)	0.2137 (3)	0.37137 (16)	0.0138 (4)
C7	0.5107 (4)	0.2394 (3)	0.28616 (17)	0.0167 (4)
H7	0.6751	0.2890	0.2985	0.020*
C8	0.3995 (4)	0.1916 (3)	0.18334 (17)	0.0173 (4)
H8	0.4914	0.2094	0.1259	0.021*
C9	0.4895 (4)	0.2521 (3)	0.48227 (16)	0.0148 (4)
N10	0.3511 (3)	0.2432 (3)	0.56043 (14)	0.0167 (4)
C11	0.4536 (4)	0.2753 (3)	0.65945 (17)	0.0169 (4)
H11	0.3620	0.2685	0.7169	0.020*
C12	0.6871 (4)	0.3180 (3)	0.68231 (16)	0.0146 (4)
C13	0.8139 (4)	0.3264 (4)	0.59538 (17)	0.0179 (4)
H13	0.9751	0.3571	0.6078	0.022*
N14	0.7165 (3)	0.2928 (3)	0.49487 (14)	0.0179 (4)
C15	0.7950 (4)	0.3495 (3)	0.79525 (16)	0.0166 (4)
O16	1.0133 (3)	0.4300 (3)	0.81382 (12)	0.0203 (3)
O17	0.6557 (3)	0.2901 (3)	0.86250 (12)	0.0214 (3)

	U11	U22	U33	U12	U13	U23
Zn	0.01318 (19)	0.0201 (2)	0.01366 (19)	0.00978 (14)	0.00064 (12)	0.00383 (13)
O1	0.0168 (7)	0.0215 (8)	0.0163 (8)	0.0118 (7)	−0.0000 (6)	0.0033 (6)
O2	0.0167 (8)	0.0232 (9)	0.0225 (8)	0.0101 (7)	0.0040 (6)	0.0086 (6)
N3	0.0151 (8)	0.0197 (9)	0.0140 (8)	0.0103 (7)	0.0014 (7)	0.0033 (7)
C4	0.0140 (10)	0.0187 (11)	0.0192 (10)	0.0090 (8)	0.0020 (8)	0.0038 (8)
C5	0.0160 (10)	0.0186 (11)	0.0160 (10)	0.0091 (9)	0.0040 (8)	0.0048 (8)
C6	0.0168 (10)	0.0114 (10)	0.0157 (10)	0.0080 (8)	0.0011 (8)	0.0036 (7)
C7	0.0132 (10)	0.0192 (11)	0.0198 (11)	0.0088 (9)	0.0016 (8)	0.0036 (8)
C8	0.0161 (10)	0.0213 (11)	0.0163 (10)	0.0092 (9)	0.0035 (8)	0.0038 (8)
C9	0.0162 (10)	0.0140 (10)	0.0166 (10)	0.0079 (8)	0.0014 (8)	0.0044 (8)
N10	0.0160 (9)	0.0193 (9)	0.0170 (9)	0.0089 (7)	0.0017 (7)	0.0051 (7)
C11	0.0185 (10)	0.0178 (11)	0.0161 (10)	0.0084 (9)	0.0022 (8)	0.0051 (8)
C12	0.0161 (10)	0.0130 (10)	0.0174 (10)	0.0082 (8)	0.0004 (8)	0.0046 (8)
C13	0.0158 (10)	0.0213 (11)	0.0190 (11)	0.0100 (9)	0.0006 (8)	0.0045 (8)
N14	0.0159 (9)	0.0225 (10)	0.0170 (9)	0.0094 (8)	0.0008 (7)	0.0045 (7)
C15	0.0201 (10)	0.0160 (11)	0.0177 (10)	0.0118 (9)	0.0008 (8)	0.0030 (8)
O16	0.0170 (7)	0.0255 (8)	0.0198 (8)	0.0100 (7)	−0.0008 (6)	0.0053 (6)
O17	0.0199 (8)	0.0330 (9)	0.0179 (8)	0.0156 (7)	0.0040 (6)	0.0096 (6)

Zn—O1	2.0923 (15)	C6—C7	1.394 (3)
Zn—O1i	2.0923 (15)	C6—C9	1.486 (3)
Zn—N3i	2.1419 (17)	C7—C8	1.384 (3)
Zn—N3	2.1420 (17)	C7—H7	0.9500
Zn—O2i	2.1512 (15)	C8—H8	0.9500
Zn—O2	2.1512 (15)	C9—N14	1.338 (3)
O1—H1A	0.830 (10)	C9—N10	1.348 (3)
O1—H1B	0.822 (10)	N10—C11	1.336 (3)
O2—H2A	0.833 (10)	C11—C12	1.385 (3)
O2—H2B	0.827 (10)	C11—H11	0.9500
N3—C8	1.341 (3)	C12—C13	1.392 (3)
N3—C4	1.347 (3)	C12—C15	1.510 (3)
C4—C5	1.383 (3)	C13—N14	1.340 (3)
C4—H4	0.9500	C13—H13	0.9500
C5—C6	1.393 (3)	C15—O16	1.257 (3)
C5—H5	0.9500	C15—O17	1.258 (3)
O1—Zn—O1i	180.0	C4—C5—H5	120.5
O1—Zn—N3i	88.59 (6)	C6—C5—H5	120.5
O1i—Zn—N3i	91.41 (6)	C5—C6—C7	118.01 (19)
O1—Zn—N3	91.41 (6)	C5—C6—C9	121.15 (18)
O1i—Zn—N3	88.59 (6)	C7—C6—C9	120.83 (19)
N3i—Zn—N3	180.0	C8—C7—C6	119.2 (2)
O1—Zn—O2i	86.31 (6)	C8—C7—H7	120.4
O1i—Zn—O2i	93.69 (6)	C6—C7—H7	120.4
N3i—Zn—O2i	91.45 (6)	N3—C8—C7	123.13 (19)
N3—Zn—O2i	88.55 (6)	N3—C8—H8	118.4
O1—Zn—O2	93.69 (6)	C7—C8—H8	118.4
O1i—Zn—O2	86.31 (6)	N14—C9—N10	126.45 (19)
N3i—Zn—O2	88.55 (6)	N14—C9—C6	117.08 (18)
N3—Zn—O2	91.45 (6)	N10—C9—C6	116.48 (19)
O2i—Zn—O2	180.0	C11—N10—C9	115.59 (19)
Zn—O1—H1A	118 (2)	N10—C11—C12	123.16 (19)
Zn—O1—H1B	118 (2)	N10—C11—H11	118.4
H1A—O1—H1B	103 (3)	C12—C11—H11	118.4
Zn—O2—H2A	110 (2)	C11—C12—C13	116.22 (19)
Zn—O2—H2B	125 (2)	C11—C12—C15	121.41 (18)
H2A—O2—H2B	114 (3)	C13—C12—C15	122.36 (19)
C8—N3—C4	117.43 (18)	N14—C13—C12	122.3 (2)
C8—N3—Zn	121.52 (14)	N14—C13—H13	118.8
C4—N3—Zn	120.54 (14)	C12—C13—H13	118.8
N3—C4—C5	123.19 (19)	C9—N14—C13	116.28 (18)
N3—C4—H4	118.4	O16—C15—O17	125.88 (19)
C5—C4—H4	118.4	O16—C15—C12	117.94 (18)
C4—C5—C6	118.99 (19)	O17—C15—C12	116.18 (19)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O16ii	0.83 (2)	1.98 (2)	2.805 (3)	175 (3)
O1—H1B···O17iii	0.82 (3)	1.81 (3)	2.631 (3)	175 (4)
O2—H2A···O16iv	0.83 (4)	2.04 (4)	2.840 (3)	162 (4)
O2—H2B···O17v	0.83 (3)	1.94 (3)	2.767 (3)	173 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯O16i	0.83 (2)	1.98 (2)	2.805 (3)	175 (3)
O1—H1B⋯O17ii	0.82 (3)	1.81 (3)	2.631 (3)	175 (4)
O2—H2A⋯O16iii	0.83 (4)	2.04 (4)	2.840 (3)	162 (4)
O2—H2B⋯O17iv	0.83 (3)	1.94 (3)	2.767 (3)	173 (3)

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