Poly[(μ(5)-5-amino-isophthalato)aqua-barium].

In the title compound, [Ba(C(8)H(5)NO(4))(H(2)O)](n), the Ba(II) ion is eight-coordinated by six O atoms and one N atom from five 5-amino-isophthalate ligands and one water mol-ecule in a distorted dodeca-hedral geometry. The Ba(II) ions are connected via the ligands into a layer parallel to (011). The layers are linked by N-H⋯O hydrogen bonds. The coordinated water mol-ecule is involved in intra-layer O-H⋯O hydrogen bonds.

Related literature

For general background to metal coordination polymers, see: Kitagawa et al. (2004 ▶). For related structures, see: Kongshaug & Fjellvåg (2006 ▶); Wu & Lin (2010 ▶); Zeng et al. (2007 ▶).

Experimental

Crystal data

[Ba(C8H5NO4)(H2O)]

M = 334.48

Triclinic,

a = 7.7621 (1) Å

b = 7.9652 (1) Å

c = 8.3416 (1) Å

α = 79.618 (1)°

β = 65.574 (1)°

γ = 83.575 (1)°

V = 461.48 (1) Å3

Z = 2

Mo Kα radiation

μ = 4.30 mm−1

T = 295 K

0.50 × 0.30 × 0.30 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.232, T max = 0.275

7950 measured reflections

2283 independent reflections

2230 reflections with I > 2σ(I)

R int = 0.019

Refinement

R[F 2 > 2σ(F 2)] = 0.015

wR(F 2) = 0.040

S = 1.12

2283 reflections

136 parameters

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.79 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811037962/hy2470sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811037962/hy2470Isup2.hkl

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

[Ba(C8H5NO4)(H2O)]	Z = 2
Mr = 334.48	F(000) = 316
Triclinic, P1	Dx = 2.407 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.7621 (1) Å	Cell parameters from 120 reflections
b = 7.9652 (1) Å	θ = 2.6–31.8°
c = 8.3416 (1) Å	µ = 4.30 mm−1
α = 79.618 (1)°	T = 295 K
β = 65.574 (1)°	Block, colourless
γ = 83.575 (1)°	0.50 × 0.30 × 0.30 mm
V = 461.48 (1) Å3

Bruker APEXII CCD diffractometer	2283 independent reflections
Radiation source: fine-focus sealed tube	2230 reflections with I > 2σ(I)
graphite	Rint = 0.019
Detector resolution: 8.3333 pixels mm-1	θmax = 28.3°, θmin = 2.6°
φ and ω scans	h = −10→10
Absorption correction: multi-scan (SADABS; Bruker, 2001)	k = −10→10
Tmin = 0.232, Tmax = 0.275	l = −11→10
7950 measured reflections

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)] = 0.015	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.040	H-atom parameters constrained
S = 1.12	w = 1/[σ2(Fo2) + (0.0203P)2 + 0.2964P] where P = (Fo2 + 2Fc2)/3
2283 reflections	(Δ/σ)max = 0.001
136 parameters	Δρmax = 0.48 e Å−3
0 restraints	Δρmin = −0.79 e Å−3

	x	y	z	Uiso*/Ueq
Ba1	0.047838 (16)	0.597922 (13)	0.212249 (13)	0.01817 (5)
O1	0.1383 (2)	0.32074 (19)	0.4588 (2)	0.0281 (3)
O1W	−0.1803 (3)	0.8279 (2)	0.0982 (2)	0.0345 (4)
H1WA	−0.1919	0.9411	0.0794	0.052*
H1WB	−0.2053	0.7847	0.0267	0.052*
O2	0.2226 (3)	0.27828 (19)	0.18144 (19)	0.0286 (3)
O3	0.2563 (3)	−0.1752 (2)	0.8942 (2)	0.0293 (3)
O4	0.2032 (2)	−0.42403 (18)	0.84296 (19)	0.0243 (3)
N1	0.4296 (3)	−0.3479 (2)	0.1704 (2)	0.0222 (3)
H1A	0.5246	−0.2931	0.0622	0.027*
H1B	0.5405	−0.4208	0.1747	0.027*
C1	0.2029 (3)	0.2256 (2)	0.3391 (3)	0.0198 (4)
C2	0.2556 (3)	0.0420 (2)	0.3867 (3)	0.0184 (4)
C3	0.2367 (3)	−0.0217 (2)	0.5594 (3)	0.0204 (4)
H3	0.1983	0.0512	0.6446	0.025*
C4	0.2751 (3)	−0.1940 (2)	0.6051 (3)	0.0180 (4)
C5	0.3385 (3)	−0.3012 (2)	0.4757 (3)	0.0191 (4)
H5	0.3610	−0.4171	0.5071	0.023*
C6	0.3688 (3)	−0.2373 (2)	0.2996 (3)	0.0179 (4)
C7	0.3232 (3)	−0.0654 (3)	0.2571 (3)	0.0193 (4)
H7	0.3382	−0.0221	0.1411	0.023*
C8	0.2440 (3)	−0.2676 (3)	0.7936 (3)	0.0191 (4)

	U11	U22	U33	U12	U13	U23
Ba1	0.02706 (8)	0.01489 (7)	0.01284 (7)	0.00289 (5)	−0.00903 (5)	−0.00259 (4)
O1	0.0457 (9)	0.0188 (7)	0.0174 (7)	0.0088 (6)	−0.0116 (7)	−0.0057 (6)
O1W	0.0527 (11)	0.0238 (8)	0.0411 (10)	0.0094 (7)	−0.0335 (9)	−0.0103 (7)
O2	0.0509 (10)	0.0182 (7)	0.0160 (7)	0.0084 (7)	−0.0156 (7)	−0.0020 (5)
O3	0.0511 (10)	0.0211 (7)	0.0205 (7)	−0.0045 (7)	−0.0190 (7)	−0.0013 (6)
O4	0.0381 (8)	0.0156 (7)	0.0187 (7)	−0.0021 (6)	−0.0125 (6)	0.0016 (5)
N1	0.0284 (9)	0.0191 (8)	0.0181 (8)	0.0046 (7)	−0.0081 (7)	−0.0065 (6)
C1	0.0266 (10)	0.0154 (9)	0.0153 (9)	0.0024 (7)	−0.0072 (8)	−0.0021 (7)
C2	0.0232 (9)	0.0162 (9)	0.0150 (9)	0.0025 (7)	−0.0078 (7)	−0.0018 (7)
C3	0.0298 (10)	0.0159 (9)	0.0145 (8)	0.0018 (7)	−0.0085 (8)	−0.0022 (7)
C4	0.0211 (9)	0.0177 (9)	0.0153 (8)	−0.0002 (7)	−0.0085 (7)	−0.0007 (7)
C5	0.0237 (9)	0.0145 (8)	0.0181 (9)	0.0023 (7)	−0.0090 (8)	−0.0005 (7)
C6	0.0193 (9)	0.0178 (9)	0.0165 (9)	0.0019 (7)	−0.0070 (7)	−0.0047 (7)
C7	0.0250 (9)	0.0173 (9)	0.0143 (8)	0.0022 (7)	−0.0078 (7)	−0.0012 (7)
C8	0.0244 (9)	0.0176 (9)	0.0149 (9)	0.0018 (7)	−0.0091 (7)	0.0001 (7)

Ba1—O1i	2.6815 (15)	N1—C6	1.410 (2)
Ba1—O1W	2.7266 (16)	N1—H1A	0.9638
Ba1—O4ii	2.7392 (16)	N1—H1B	0.9930
Ba1—O2	2.7502 (15)	C1—C2	1.502 (3)
Ba1—O4iii	2.8371 (15)	C2—C3	1.390 (3)
Ba1—O3iii	2.8807 (16)	C2—C7	1.393 (3)
Ba1—N1iv	2.9094 (19)	C3—C4	1.390 (3)
Ba1—O1	2.9675 (15)	C3—H3	0.9300
O1—C1	1.263 (2)	C4—C5	1.391 (3)
O1W—H1WA	0.8880	C4—C8	1.504 (3)
O1W—H1WB	0.8346	C5—C6	1.394 (3)
O2—C1	1.256 (2)	C5—H5	0.9300
O3—C8	1.249 (2)	C6—C7	1.395 (3)
O4—C8	1.272 (2)	C7—H7	0.9300
O1i—Ba1—O1W	89.50 (5)	O2—Ba1—Ba1v	72.77 (3)
O1i—Ba1—O4ii	105.30 (5)	O4iii—Ba1—Ba1v	36.03 (3)
O1W—Ba1—O4ii	71.13 (5)	O3iii—Ba1—Ba1v	76.62 (3)
O1i—Ba1—O2	117.46 (4)	N1iv—Ba1—Ba1v	120.53 (3)
O1W—Ba1—O2	143.56 (5)	O1—Ba1—Ba1v	112.75 (3)
O4ii—Ba1—O2	77.97 (5)	C8iii—Ba1—Ba1v	54.33 (4)
O1i—Ba1—O4iii	167.63 (5)	C1—Ba1—Ba1v	91.86 (4)
O1W—Ba1—O4iii	78.43 (5)	C6iv—Ba1—Ba1v	143.55 (3)
O4ii—Ba1—O4iii	73.57 (5)	C1—O1—Ba1i	157.18 (14)
O2—Ba1—O4iii	74.63 (4)	C1—O1—Ba1	90.64 (12)
O1i—Ba1—O3iii	126.70 (5)	Ba1i—O1—Ba1	106.97 (5)
O1W—Ba1—O3iii	67.04 (5)	Ba1—O1W—H1WA	134.8
O4ii—Ba1—O3iii	110.30 (4)	Ba1—O1W—H1WB	107.5
O2—Ba1—O3iii	107.93 (5)	H1WA—O1W—H1WB	111.2
O4iii—Ba1—O3iii	45.63 (4)	C1—O2—Ba1	101.23 (12)
O1i—Ba1—N1iv	97.88 (5)	C8—O3—Ba1vi	93.35 (12)
O1W—Ba1—N1iv	126.35 (5)	C8—O4—Ba1ii	129.23 (13)
O4ii—Ba1—N1iv	151.39 (5)	C8—O4—Ba1vi	94.88 (12)
O2—Ba1—N1iv	76.55 (5)	Ba1ii—O4—Ba1vi	106.43 (5)
O4iii—Ba1—N1iv	87.26 (5)	C6—N1—Ba1vii	94.09 (12)
O3iii—Ba1—N1iv	66.27 (5)	C6—N1—H1A	108.9
O1i—Ba1—O1	73.03 (5)	Ba1vii—N1—H1A	123.8
O1W—Ba1—O1	155.90 (5)	C6—N1—H1B	110.7
O4ii—Ba1—O1	97.10 (4)	Ba1vii—N1—H1B	136.5
O2—Ba1—O1	45.23 (4)	H1A—N1—H1B	82.2
O4iii—Ba1—O1	119.31 (4)	O2—C1—O1	122.41 (18)
O3iii—Ba1—O1	136.85 (5)	O2—C1—C2	118.51 (17)
N1iv—Ba1—O1	73.66 (5)	O1—C1—C2	119.08 (17)
O1i—Ba1—C8iii	147.07 (5)	O2—C1—Ba1	56.41 (10)
O1W—Ba1—C8iii	67.76 (5)	O1—C1—Ba1	66.40 (11)
O4ii—Ba1—C8iii	90.03 (5)	C2—C1—Ba1	170.98 (14)
O2—Ba1—C8iii	93.92 (5)	C3—C2—C7	119.75 (18)
O4iii—Ba1—C8iii	23.28 (5)	C3—C2—C1	120.48 (17)
O3iii—Ba1—C8iii	22.89 (5)	C7—C2—C1	119.77 (17)
N1iv—Ba1—C8iii	78.98 (5)	C4—C3—C2	120.14 (18)
O1—Ba1—C8iii	134.77 (5)	C4—C3—H3	119.9
O1i—Ba1—C1	95.28 (5)	C2—C3—H3	119.9
O1W—Ba1—C1	156.97 (5)	C3—C4—C5	119.66 (17)
O4ii—Ba1—C1	85.89 (5)	C3—C4—C8	121.00 (17)
O2—Ba1—C1	22.36 (4)	C5—C4—C8	119.32 (17)
O4iii—Ba1—C1	96.91 (5)	C4—C5—C6	120.87 (17)
O3iii—Ba1—C1	125.09 (5)	C4—C5—H5	119.6
N1iv—Ba1—C1	75.35 (5)	C6—C5—H5	119.6
O1—Ba1—C1	22.96 (4)	C5—C6—C7	118.75 (17)
C8iii—Ba1—C1	115.07 (5)	C5—C6—N1	120.32 (17)
O1i—Ba1—C6iv	74.74 (5)	C7—C6—N1	120.73 (18)
O1W—Ba1—C6iv	115.84 (5)	C5—C6—Ba1vii	107.12 (13)
O4ii—Ba1—C6iv	172.98 (5)	C7—C6—Ba1vii	97.58 (12)
O2—Ba1—C6iv	95.71 (5)	N1—C6—Ba1vii	60.87 (10)
O4iii—Ba1—C6iv	107.94 (5)	C2—C7—C6	120.68 (18)
O3iii—Ba1—C6iv	74.39 (5)	C2—C7—H7	119.7
N1iv—Ba1—C6iv	25.04 (4)	C6—C7—H7	119.7
O1—Ba1—C6iv	76.13 (5)	O3—C8—O4	123.16 (18)
C8iii—Ba1—C6iv	93.49 (5)	O3—C8—C4	119.92 (18)
C1—Ba1—C6iv	87.11 (5)	O4—C8—C4	116.91 (17)
O1i—Ba1—Ba1v	141.47 (4)	O3—C8—Ba1vi	63.76 (11)
O1W—Ba1—Ba1v	70.99 (3)	O4—C8—Ba1vi	61.84 (10)
O4ii—Ba1—Ba1v	37.54 (3)	C4—C8—Ba1vi	162.79 (14)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O3i	0.89	1.90	2.770 (2)	165
O1W—H1WB···O2v	0.83	1.95	2.770 (2)	167
N1—H1A···O2viii	0.96	2.16	3.067 (2)	157
N1—H1B···O4ix	0.99	2.19	3.176 (2)	175

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O3i	0.89	1.90	2.770 (2)	165
O1W—H1WB⋯O2ii	0.83	1.95	2.770 (2)	167
N1—H1A⋯O2iii	0.96	2.16	3.067 (2)	157
N1—H1B⋯O4iv	0.99	2.19	3.176 (2)	175

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