Poly[μ(6)-pyridine-2,4-dicarboxyl-ato-barium].

In the title complex, [Ba(C(7)H(3)NO(4))](n), the coordination geometry around the Ba(II) ion can be described as a distorted bicapped trigonal-prismatic BaNO(7) arrangement. The pyridine-2,4-dicarb-oxy-lic acid ligands exhibit a new coordination mode. Adjacent metal centers are linked by the O atoms of the pyridine-2,4-dicarb-oxy-lic acid ligands, and then form a three-dimensional supra-molecular polymeric framework.

Related literature

For related structures, see: Frisch & Cahill (2006 ▶); Huang et al. (2007 ▶); Li et al. (2008 ▶); Liang et al. (2002 ▶); Noro et al. (2002 ▶); Soleimannejad et al. (2009 ▶); Zhang (2005 ▶).

Experimental

Crystal data

[Ba(C7H3NO4)]

M = 302.44

Monoclinic,

a = 11.7570 (11) Å

b = 7.2121 (7) Å

c = 17.4547 (16) Å

β = 93.471 (1)°

V = 1477.3 (2) Å3

Z = 8

Mo Kα radiation

μ = 5.35 mm−1

T = 296 K

0.37 × 0.34 × 0.07 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2002 ▶) T min = 0.325, T max = 0.783

4192 measured reflections

1662 independent reflections

1547 reflections with I > 2σ(I)

R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.018

wR(F 2) = 0.048

S = 1.03

1662 reflections

119 parameters

H-atom parameters constrained

Δρmax = 0.70 e Å−3

Δρmin = −0.45 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT (Bruker, 2002 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810023457/pb2031sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810023457/pb2031Isup2.hkl

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

[Ba(C7H3NO4)]	F(000) = 1120
Mr = 302.44	Dx = 2.720 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2902 reflections
a = 11.7570 (11) Å	θ = 2.3–27.5°
b = 7.2121 (7) Å	µ = 5.35 mm−1
c = 17.4547 (16) Å	T = 296 K
β = 93.471 (1)°	Block, colorless
V = 1477.3 (2) Å3	0.37 × 0.34 × 0.07 mm
Z = 8

Bruker SMART CCD area-detector diffractometer	1662 independent reflections
Radiation source: fine-focus sealed tube	1547 reflections with I > 2σ(I)
graphite	Rint = 0.018
phi and ω scans	θmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −15→13
Tmin = 0.325, Tmax = 0.783	k = −9→9
4192 measured reflections	l = −16→22

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)] = 0.018	H-atom parameters constrained
wR(F2) = 0.048	w = 1/[σ2(Fo2) + (0.0287P)2 + 1.379P] where P = (Fo2 + 2Fc2)/3
S = 1.02	(Δ/σ)max = 0.002
1662 reflections	Δρmax = 0.70 e Å−3
119 parameters	Δρmin = −0.45 e Å−3
0 restraints	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00237 (13)

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
Ba1	0.332689 (13)	0.35356 (2)	0.305017 (8)	0.01561 (9)
N1	0.44887 (19)	0.2899 (3)	0.45739 (13)	0.0175 (5)
O1	0.55983 (18)	0.2658 (3)	0.32482 (11)	0.0282 (5)
O2	0.68945 (17)	0.0756 (3)	0.38112 (12)	0.0260 (4)
O3	0.69395 (18)	0.0151 (3)	0.67349 (12)	0.0255 (4)
O4	0.63043 (17)	0.2757 (3)	0.72435 (11)	0.0214 (4)
C3	0.5531 (2)	0.2109 (4)	0.45821 (15)	0.0151 (5)
C4	0.6129 (2)	0.1626 (3)	0.52576 (17)	0.0179 (6)
H4	0.6828	0.1027	0.5245	0.021*
C5	0.5685 (2)	0.2036 (4)	0.59553 (15)	0.0162 (5)
C6	0.4620 (2)	0.2887 (4)	0.59501 (16)	0.0188 (5)
H6	0.4299	0.3208	0.6406	0.023*
C7	0.4053 (2)	0.3242 (4)	0.52447 (17)	0.0196 (6)
H7	0.3326	0.3749	0.5241	0.023*
C1	0.6053 (2)	0.1797 (4)	0.38175 (17)	0.0190 (6)
C2	0.6353 (2)	0.1607 (3)	0.67076 (16)	0.0169 (6)

	U11	U22	U33	U12	U13	U23
Ba1	0.01808 (12)	0.01548 (11)	0.01308 (12)	0.00230 (5)	−0.00070 (7)	−0.00040 (5)
N1	0.0179 (11)	0.0184 (11)	0.0159 (11)	0.0011 (9)	−0.0007 (9)	−0.0004 (9)
O1	0.0256 (11)	0.0458 (13)	0.0133 (10)	0.0028 (10)	0.0015 (8)	0.0056 (9)
O2	0.0215 (10)	0.0315 (11)	0.0258 (11)	0.0039 (9)	0.0080 (8)	−0.0055 (9)
O3	0.0332 (11)	0.0187 (10)	0.0231 (11)	0.0011 (9)	−0.0093 (9)	0.0031 (8)
O4	0.0263 (10)	0.0228 (10)	0.0148 (10)	−0.0029 (8)	−0.0006 (8)	−0.0009 (8)
C3	0.0169 (12)	0.0139 (12)	0.0146 (13)	−0.0013 (10)	0.0007 (10)	0.0002 (10)
C4	0.0175 (13)	0.0161 (12)	0.0200 (14)	0.0007 (9)	0.0012 (11)	−0.0003 (10)
C5	0.0187 (13)	0.0135 (11)	0.0160 (13)	−0.0029 (10)	−0.0014 (10)	0.0026 (10)
C6	0.0234 (14)	0.0173 (12)	0.0162 (13)	−0.0002 (11)	0.0037 (10)	−0.0026 (11)
C7	0.0156 (13)	0.0212 (13)	0.0220 (15)	0.0030 (10)	0.0019 (11)	−0.0008 (11)
C1	0.0163 (13)	0.0226 (13)	0.0183 (14)	−0.0041 (11)	0.0027 (10)	−0.0019 (11)
C2	0.0204 (14)	0.0165 (13)	0.0137 (13)	−0.0066 (10)	−0.0003 (11)	0.0039 (10)

Ba1—O3i	2.706 (2)	O3—Ba1i	2.706 (2)
Ba1—O2ii	2.727 (2)	O3—Ba1vii	2.8941 (19)
Ba1—O1iii	2.735 (2)	O4—C2	1.254 (3)
Ba1—O1	2.746 (2)	O4—Ba1iv	2.762 (2)
Ba1—O4iv	2.762 (2)	O4—Ba1vii	2.8463 (19)
Ba1—O4v	2.8463 (19)	C3—C4	1.380 (4)
Ba1—O3v	2.8941 (19)	C3—C1	1.519 (4)
Ba1—N1	2.951 (2)	C4—C5	1.385 (4)
Ba1—C2v	3.199 (3)	C4—H4	0.9300
N1—C7	1.329 (4)	C5—C6	1.394 (4)
N1—C3	1.351 (3)	C5—C2	1.520 (4)
O1—C1	1.263 (3)	C6—C7	1.388 (4)
O1—Ba1iii	2.735 (2)	C6—H6	0.9300
O2—C1	1.242 (3)	C7—H7	0.9300
O2—Ba1vi	2.727 (2)	C2—Ba1vii	3.199 (3)
O3—C2	1.256 (3)
O3i—Ba1—O2ii	115.43 (7)	N1—Ba1—Ba1ix	132.65 (4)
O3i—Ba1—O1iii	87.17 (7)	C2v—Ba1—Ba1ix	55.55 (4)
O2ii—Ba1—O1iii	150.40 (7)	Ba1viii—Ba1—Ba1ix	107.398 (9)
O3i—Ba1—O1	82.87 (7)	O3i—Ba1—Ba1iii	99.87 (5)
O2ii—Ba1—O1	134.32 (6)	O2ii—Ba1—Ba1iii	142.45 (5)
O1iii—Ba1—O1	63.66 (7)	O1iii—Ba1—Ba1iii	35.23 (4)
O3i—Ba1—O4iv	176.22 (6)	O1—Ba1—Ba1iii	35.07 (4)
O2ii—Ba1—O4iv	68.31 (6)	O4iv—Ba1—Ba1iii	76.62 (4)
O1iii—Ba1—O4iv	89.12 (7)	O4v—Ba1—Ba1iii	121.12 (4)
O1—Ba1—O4iv	94.82 (7)	O3v—Ba1—Ba1iii	97.31 (5)
O3i—Ba1—O4v	69.30 (6)	N1—Ba1—Ba1iii	90.91 (5)
O2ii—Ba1—O4v	84.91 (6)	C2v—Ba1—Ba1iii	107.64 (5)
O1iii—Ba1—O4v	85.89 (6)	Ba1viii—Ba1—Ba1iii	100.719 (6)
O1—Ba1—O4v	139.80 (6)	Ba1ix—Ba1—Ba1iii	100.719 (6)
O4iv—Ba1—O4v	111.18 (5)	C7—N1—C3	117.8 (2)
O3i—Ba1—O3v	111.55 (5)	C7—N1—Ba1	125.67 (17)
O2ii—Ba1—O3v	81.90 (6)	C3—N1—Ba1	116.43 (17)
O1iii—Ba1—O3v	71.64 (6)	C1—O1—Ba1iii	124.82 (18)
O1—Ba1—O3v	132.26 (6)	C1—O1—Ba1	125.07 (18)
O4iv—Ba1—O3v	67.86 (5)	Ba1iii—O1—Ba1	109.69 (7)
O4v—Ba1—O3v	45.65 (6)	C1—O2—Ba1vi	151.01 (19)
O3i—Ba1—N1	76.91 (6)	C2—O3—Ba1i	139.38 (19)
O2ii—Ba1—N1	85.30 (6)	C2—O3—Ba1vii	92.19 (16)
O1iii—Ba1—N1	119.93 (6)	Ba1i—O3—Ba1vii	106.03 (6)
O1—Ba1—N1	57.12 (6)	C2—O4—Ba1iv	119.16 (17)
O4iv—Ba1—N1	104.39 (6)	C2—O4—Ba1vii	94.48 (17)
O4v—Ba1—N1	136.23 (6)	Ba1iv—O4—Ba1vii	105.85 (6)
O3v—Ba1—N1	166.82 (6)	N1—C3—C4	122.0 (3)
O3i—Ba1—C2v	89.14 (6)	N1—C3—C1	117.9 (2)
O2ii—Ba1—C2v	86.19 (6)	C4—C3—C1	120.1 (2)
O1iii—Ba1—C2v	74.73 (7)	C3—C4—C5	119.8 (3)
O1—Ba1—C2v	137.89 (7)	C3—C4—H4	120.1
O4iv—Ba1—C2v	90.59 (6)	C5—C4—H4	120.1
O4v—Ba1—C2v	23.01 (7)	C4—C5—C6	118.3 (2)
O3v—Ba1—C2v	23.11 (6)	C4—C5—C2	120.9 (2)
N1—Ba1—C2v	158.59 (7)	C6—C5—C2	120.8 (3)
O3i—Ba1—Ba1viii	38.44 (4)	C7—C6—C5	118.0 (3)
O2ii—Ba1—Ba1viii	114.66 (4)	C7—C6—H6	121.0
O1iii—Ba1—Ba1viii	70.63 (5)	C5—C6—H6	121.0
O1—Ba1—Ba1viii	105.21 (5)	N1—C7—C6	123.9 (3)
O4iv—Ba1—Ba1viii	140.32 (4)	N1—C7—H7	118.1
O4v—Ba1—Ba1viii	36.42 (4)	C6—C7—H7	118.1
O3v—Ba1—Ba1viii	73.38 (4)	O2—C1—O1	126.1 (3)
N1—Ba1—Ba1viii	115.27 (5)	O2—C1—C3	117.5 (3)
C2v—Ba1—Ba1viii	51.86 (4)	O1—C1—C3	116.4 (2)
O3i—Ba1—Ba1ix	143.17 (4)	O4—C2—O3	125.1 (3)
O2ii—Ba1—Ba1ix	58.04 (5)	O4—C2—C5	117.7 (2)
O1iii—Ba1—Ba1ix	92.37 (5)	O3—C2—C5	117.2 (2)
O1—Ba1—Ba1ix	129.33 (5)	O4—C2—Ba1vii	62.52 (14)
O4iv—Ba1—Ba1ix	37.73 (4)	O3—C2—Ba1vii	64.71 (14)
O4v—Ba1—Ba1ix	73.94 (4)	C5—C2—Ba1vii	162.39 (18)
O3v—Ba1—Ba1ix	35.53 (4)