Poly[(μ(5)-2,6-dimethyl-pyridine-3,5-dicarboxyl-ato)zinc].

In the polymeric title complex, [Zn(C(9)H(7)NO(4))](n), the Zn(II) cation is located on a twofold rotation axis and is coordinated by five 2,6-dimethyl-pyridine-3,5-dicarboxyl-ate (mpdc) anions in a distorted ZnNO(4) trigonal-bipyramidal geometry. The mpdc anion is also located on the twofold rotation axis and bridges five Zn(II) cations, forming the three-dimensional polymeric complex. Weak C-H⋯π inter-actions are present in the crystal structure.

Related literature

For a related structure, see: Huang et al. (2007 ▶). For background to metal-organic frameworks (MOFs), see: Long & Yaghi (2009 ▶); Zhao et al. (2003 ▶).

Experimental

Crystal data

[Zn(C9H7NO4)]

M = 258.53

Monoclinic,

a = 8.578 (7) Å

b = 14.016 (11) Å

c = 7.382 (7) Å

β = 112.176 (17)°

V = 821.9 (12) Å3

Z = 4

Mo Kα radiation

μ = 2.98 mm−1

T = 293 K

0.30 × 0.25 × 0.16 mm

Data collection

Rigaku Mercury2 diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.469, T max = 0.647

2615 measured reflections

732 independent reflections

709 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.067

S = 1.00

732 reflections

71 parameters

1 restraint

H-atom parameters constrained

Δρmax = 0.50 e Å−3

Δρmin = −0.59 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2008 ▶) and ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811024172/xu5247sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811024172/xu5247Isup2.hkl

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

[Zn(C9H7NO4)]	F(000) = 520
Mr = 258.53	Dx = 2.089 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 535 reflections
a = 8.578 (7) Å	θ = 2.9–27.5°
b = 14.016 (11) Å	µ = 2.98 mm−1
c = 7.382 (7) Å	T = 293 K
β = 112.176 (17)°	Prism, colorless
V = 821.9 (12) Å3	0.30 × 0.25 × 0.16 mm
Z = 4

Rigaku Mercury2 diffractometer	732 independent reflections
Radiation source: fine-focus sealed tube	709 reflections with I > 2σ(I)
graphite	Rint = 0.022
φ and ω scans	θmax = 25.0°, θmin = 2.9°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	h = −10→10
Tmin = 0.469, Tmax = 0.647	k = −14→16
2615 measured reflections	l = −8→8

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.067	H-atom parameters constrained
S = 1.00	w = 1/[σ2(Fo2) + (0.0519P)2 + 0.6817P] where P = (Fo2 + 2Fc2)/3
732 reflections	(Δ/σ)max < 0.001
71 parameters	Δρmax = 0.50 e Å−3
1 restraint	Δρmin = −0.59 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
Zn1	0.0000	0.08158 (2)	0.2500	0.01616 (18)
N1	0.5000	0.26938 (18)	0.7500	0.0137 (5)
O1	0.0625 (2)	0.09690 (11)	0.5672 (2)	0.0189 (4)
O2	0.20746 (19)	−0.00679 (11)	0.7999 (2)	0.0192 (4)
C1	0.1949 (3)	0.06763 (15)	0.6979 (3)	0.0147 (5)
C2	0.3560 (3)	0.12188 (16)	0.7360 (3)	0.0147 (5)
C3	0.5000	0.0730 (2)	0.7500	0.0168 (7)
H3	0.5000	0.0066	0.7500	0.020*
C4	0.3618 (3)	0.22210 (15)	0.7464 (3)	0.0137 (5)
C5	0.2202 (3)	0.28064 (16)	0.7589 (4)	0.0195 (5)
H5A	0.2644	0.3278	0.8596	0.029*
H5B	0.1434	0.2399	0.7893	0.029*
H5C	0.1621	0.3117	0.6358	0.029*

	U11	U22	U33	U12	U13	U23
Zn1	0.0108 (2)	0.0106 (3)	0.0269 (3)	0.000	0.00690 (17)	0.000
N1	0.0128 (13)	0.0115 (13)	0.0166 (12)	0.000	0.0054 (10)	0.000
O1	0.0143 (8)	0.0178 (8)	0.0228 (7)	0.0007 (7)	0.0050 (7)	0.0013 (6)
O2	0.0146 (8)	0.0135 (8)	0.0277 (8)	−0.0012 (6)	0.0061 (6)	0.0048 (6)
C1	0.0143 (12)	0.0124 (11)	0.0202 (11)	−0.0012 (9)	0.0095 (9)	−0.0039 (8)
C2	0.0145 (11)	0.0121 (12)	0.0175 (10)	−0.0004 (9)	0.0058 (9)	0.0007 (8)
C3	0.0161 (17)	0.0107 (16)	0.0226 (17)	0.000	0.0064 (14)	0.000
C4	0.0111 (11)	0.0133 (11)	0.0165 (10)	−0.0011 (8)	0.0049 (8)	−0.0001 (8)
C5	0.0160 (11)	0.0150 (12)	0.0302 (12)	0.0005 (9)	0.0118 (10)	−0.0021 (9)

Zn1—O1	2.207 (3)	O2—Zn1iii	1.977 (2)
Zn1—O1i	2.207 (3)	C1—C2	1.507 (3)
Zn1—O2ii	1.977 (2)	C2—C3	1.382 (3)
Zn1—O2iii	1.977 (2)	C2—C4	1.407 (3)
Zn1—N1iv	2.089 (3)	C3—C2v	1.382 (3)
N1—C4	1.349 (3)	C3—H3	0.9300
N1—C4v	1.349 (3)	C4—C5	1.497 (3)
N1—Zn1iv	2.089 (3)	C5—H5A	0.9600
O1—C1	1.250 (3)	C5—H5B	0.9600
O2—C1	1.267 (3)	C5—H5C	0.9600
O2iii—Zn1—O2ii	115.94 (11)	O2—C1—C2	116.0 (2)
O2iii—Zn1—N1iv	122.03 (5)	C3—C2—C4	118.6 (2)
O2ii—Zn1—N1iv	122.03 (5)	C3—C2—C1	119.6 (2)
O2iii—Zn1—O1	95.17 (6)	C4—C2—C1	121.69 (19)
O2ii—Zn1—O1	90.75 (6)	C2v—C3—C2	120.5 (3)
N1iv—Zn1—O1	84.42 (4)	C2v—C3—H3	119.7
O2iii—Zn1—O1i	90.75 (6)	C2—C3—H3	119.7
O2ii—Zn1—O1i	95.17 (6)	N1—C4—C2	120.30 (19)
N1iv—Zn1—O1i	84.42 (4)	N1—C4—C5	117.2 (2)
O1—Zn1—O1i	168.83 (9)	C2—C4—C5	122.51 (19)
C4—N1—C4v	121.2 (3)	C4—C5—H5A	109.5
C4—N1—Zn1iv	119.41 (13)	C4—C5—H5B	109.5
C4v—N1—Zn1iv	119.41 (13)	H5A—C5—H5B	109.5
C1—O1—Zn1	124.94 (16)	C4—C5—H5C	109.5
C1—O2—Zn1iii	117.23 (15)	H5A—C5—H5C	109.5
O1—C1—O2	125.3 (2)	H5B—C5—H5C	109.5
O1—C1—C2	118.7 (2)
O2iii—Zn1—O1—C1	120.17 (19)	O2—C1—C2—C4	−137.8 (2)
O2ii—Zn1—O1—C1	4.03 (18)	C4—C2—C3—C2v	−3.21 (13)
N1iv—Zn1—O1—C1	−118.08 (18)	C1—C2—C3—C2v	173.1 (2)
O1i—Zn1—O1—C1	−118.08 (18)	C4v—N1—C4—C2	−3.33 (14)
Zn1—O1—C1—O2	−103.1 (2)	Zn1iv—N1—C4—C2	176.67 (14)
Zn1—O1—C1—C2	74.7 (2)	C4v—N1—C4—C5	175.2 (2)
Zn1iii—O2—C1—O1	−0.8 (3)	Zn1iv—N1—C4—C5	−4.8 (2)
Zn1iii—O2—C1—C2	−178.63 (14)	C3—C2—C4—N1	6.6 (3)
O1—C1—C2—C3	−131.9 (2)	C1—C2—C4—N1	−169.61 (17)
O2—C1—C2—C3	46.1 (3)	C3—C2—C4—C5	−171.85 (17)
O1—C1—C2—C4	44.2 (3)	C1—C2—C4—C5	11.9 (3)

Cg is the centroid of the pyridine ring.

D—H···A	D—H	H···A	D···A	D—H···A
C5—H5C···Cgiv	0.96	2.67	3.573 (4)	158.

Table 1

Selected bond lengths (Å)

Zn1—O1	2.207 (3)
Zn1—O2i	1.977 (2)
Zn1—N1ii	2.089 (3)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

Cg is the centroid of the pyridine ring.

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C5—H5C⋯Cgii	0.96	2.67	3.573 (4)	158

Symmetry code: (ii) .