catena-Poly[[(5-carb-oxy-2H-1,2,3-triazole-4-carboxyl-ato-κN,O)sodium]-di-μ-aqua-κO:O].

In the title coordination polymer, [Na(C(4)H(2)N(3)O(4))(H(2)O)(2)](n), the Na(I) atom is six-coordinated by one O atom and one N atom from a 2H-1,2,3-triazole-4-carb-oxy-5-carboxyl-ate ligand and four O atoms from four water mol-ecules, forming a distorted octa-hedal geometry. The Na(I) atoms are bridged by water mol-ecules into a chain structure along [100]. Inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds connect the chains. An intra-molecular O-H⋯O hydrogen bond between the carboxyl-ate groups is observed.

Related literature

For general background to the design and synthesis of metal–organic frameworks (MOFs), see: Chen et al. (2009 ▶); Rosi et al. (2003 ▶); Su et al. (2004 ▶); Xiao et al. (2006 ▶). For the use of heterocyclic dicarb­oxy­lic acids in MOFs, see: Gao et al. (2006 ▶); Mukherjee et al. (2004 ▶); Shi et al. (2006 ▶); Sun et al. (2005 ▶). For metal complexes with 2H-1,2,3-triazole-4,5-dicarb­oxy­lic acid, see: Liu et al. (2008 ▶); Yue et al. (2008 ▶); Zheng et al. (2009 ▶).

Experimental

Crystal data

[Na(C4H2N3O4)(H2O)2]

M = 215.11

Monoclinic,

a = 6.8706 (9) Å

b = 10.6280 (13) Å

c = 11.5585 (14) Å

β = 95.647 (1)°

V = 839.91 (18) Å3

Z = 4

Mo Kα radiation

μ = 0.20 mm−1

T = 293 K

0.23 × 0.22 × 0.18 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.955, T max = 0.965

4453 measured reflections

1658 independent reflections

1509 reflections with I > 2σ(I)

R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.041

wR(F 2) = 0.102

S = 1.00

1658 reflections

148 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.47 e Å−3

Δρmin = −0.59 e Å−3

Data collection: SMART (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: SHELXTL (Sheldrick, 2008 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810037384/hy2351sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810037384/hy2351Isup2.hkl

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

[Na(C4H2N3O4)(H2O)2]	F(000) = 440
Mr = 215.11	Dx = 1.701 Mg m−3Dm = 1.701 Mg m−3Dm measured by not measured
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2984 reflections
a = 6.8706 (9) Å	θ = 2.6–28.2°
b = 10.6280 (13) Å	µ = 0.20 mm−1
c = 11.5585 (14) Å	T = 293 K
β = 95.647 (1)°	Block, colorless
V = 839.91 (18) Å3	0.23 × 0.22 × 0.18 mm
Z = 4

Bruker APEX CCD diffractometer	1658 independent reflections
Radiation source: fine-focus sealed tube	1509 reflections with I > 2σ(I)
graphite	Rint = 0.026
φ and ω scans	θmax = 26.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
Tmin = 0.955, Tmax = 0.965	k = −9→13
4453 measured reflections	l = −14→14

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102	H atoms treated by a mixture of independent and constrained refinement
S = 1.00	w = 1/[σ2(Fo2) + (0.0608P)2 + 0.3697P] where P = (Fo2 + 2Fc2)/3
1658 reflections	(Δ/σ)max = 0.001
148 parameters	Δρmax = 0.47 e Å−3
4 restraints	Δρmin = −0.59 e Å−3

	x	y	z	Uiso*/Ueq
H5B	0.091 (4)	1.1695 (18)	0.910 (3)	0.081 (10)*
H5A	0.028 (4)	1.076 (3)	0.8361 (16)	0.071 (8)*
H6A	0.503 (3)	1.018 (2)	1.1923 (15)	0.054 (7)*
H6B	0.433 (4)	1.1154 (18)	1.136 (2)	0.056 (7)*
Na1	0.25079 (9)	0.92974 (6)	0.99461 (6)	0.0348 (2)
O1	0.11703 (17)	0.54042 (11)	0.85612 (9)	0.0331 (3)
O2	0.15004 (18)	0.74783 (11)	0.87493 (10)	0.0347 (3)
N1	0.34905 (19)	0.72021 (12)	1.09099 (11)	0.0260 (3)
O6	0.4709 (2)	1.04572 (12)	1.12560 (11)	0.0364 (3)
O3	0.20462 (18)	0.34772 (11)	0.96846 (10)	0.0348 (3)
H3	0.1733	0.4126	0.9330	0.042*
O5	0.0576 (2)	1.09590 (12)	0.90710 (11)	0.0388 (3)
N3	0.42462 (19)	0.54647 (13)	1.19491 (11)	0.0276 (3)
O4	0.3474 (2)	0.29745 (11)	1.14248 (11)	0.0420 (3)
N2	0.4322 (2)	0.67011 (13)	1.18801 (11)	0.0282 (3)
C2	0.3282 (2)	0.51189 (14)	1.09393 (12)	0.0225 (3)
C4	0.2933 (2)	0.37598 (15)	1.06997 (14)	0.0279 (3)
C3	0.2809 (2)	0.62053 (14)	1.02900 (12)	0.0216 (3)
C1	0.1755 (2)	0.63899 (14)	0.91084 (12)	0.0243 (3)
H2	0.499 (3)	0.719 (2)	1.2488 (19)	0.045 (6)*

	U11	U22	U33	U12	U13	U23
Na1	0.0355 (4)	0.0270 (4)	0.0401 (4)	−0.0001 (3)	−0.0051 (3)	0.0002 (3)
O1	0.0393 (6)	0.0318 (6)	0.0254 (6)	−0.0025 (5)	−0.0109 (5)	−0.0054 (5)
O2	0.0422 (7)	0.0302 (6)	0.0280 (6)	−0.0002 (5)	−0.0147 (5)	0.0058 (5)
N1	0.0289 (7)	0.0246 (7)	0.0226 (6)	0.0010 (5)	−0.0072 (5)	−0.0012 (5)
O6	0.0493 (8)	0.0284 (7)	0.0300 (6)	0.0013 (5)	−0.0030 (5)	−0.0014 (5)
O3	0.0438 (7)	0.0226 (6)	0.0366 (6)	−0.0034 (5)	−0.0025 (5)	−0.0036 (5)
O5	0.0505 (8)	0.0310 (7)	0.0327 (7)	0.0001 (6)	−0.0066 (6)	−0.0020 (5)
N3	0.0309 (7)	0.0281 (7)	0.0226 (6)	0.0028 (5)	−0.0042 (5)	0.0021 (5)
O4	0.0553 (8)	0.0258 (6)	0.0443 (7)	0.0062 (5)	0.0022 (6)	0.0097 (5)
N2	0.0334 (7)	0.0278 (7)	0.0212 (6)	0.0014 (6)	−0.0088 (5)	−0.0025 (5)
C2	0.0216 (7)	0.0241 (8)	0.0215 (7)	0.0018 (5)	−0.0003 (5)	0.0006 (6)
C4	0.0274 (8)	0.0241 (8)	0.0323 (8)	0.0011 (6)	0.0040 (6)	0.0001 (6)
C3	0.0206 (7)	0.0233 (7)	0.0198 (7)	0.0008 (5)	−0.0035 (5)	−0.0007 (5)
C1	0.0221 (7)	0.0292 (8)	0.0204 (7)	0.0004 (6)	−0.0050 (5)	0.0006 (6)

Na1—O5	2.3747 (15)	O3—C4	1.303 (2)
Na1—O6	2.3765 (14)	O3—H3	0.8200
Na1—O2	2.4377 (13)	O5—H5B	0.82 (2)
Na1—O6i	2.4855 (15)	O5—H5A	0.85 (2)
Na1—O5ii	2.5157 (16)	N3—N2	1.3178 (19)
Na1—N1	2.5510 (14)	N3—C2	1.336 (2)
O1—C1	1.2683 (19)	O4—C4	1.215 (2)
O2—C1	1.2356 (19)	N2—H2	0.95 (2)
N1—N2	1.3196 (18)	C2—C3	1.398 (2)
N1—C3	1.3375 (19)	C2—C4	1.486 (2)
O6—H6A	0.84 (2)	C3—C1	1.4946 (19)
O6—H6B	0.80 (2)
O5—Na1—O6	100.34 (5)	C3—N1—Na1	113.19 (9)
O5—Na1—O2	103.44 (5)	Na1—O6—Na1i	100.06 (5)
O6—Na1—O2	154.19 (5)	Na1—O6—H6A	120.0 (17)
O5—Na1—O6i	96.45 (5)	Na1i—O6—H6A	113.8 (17)
O6—Na1—O6i	79.94 (5)	Na1—O6—H6B	112.2 (18)
O2—Na1—O6i	87.54 (5)	Na1i—O6—H6B	105.3 (19)
O5—Na1—O5ii	79.20 (5)	H6A—O6—H6B	105 (2)
O6—Na1—O5ii	106.25 (5)	C4—O3—H3	109.5
O2—Na1—O5ii	88.03 (5)	Na1—O5—Na1ii	100.80 (5)
O6i—Na1—O5ii	172.90 (5)	Na1—O5—H5B	124 (2)
O5—Na1—N1	161.44 (5)	Na1ii—O5—H5B	109 (2)
O6—Na1—N1	92.87 (5)	Na1—O5—H5A	107.1 (19)
O2—Na1—N1	66.65 (4)	Na1ii—O5—H5A	105.9 (19)
O6i—Na1—N1	98.66 (5)	H5B—O5—H5A	109 (3)
O5ii—Na1—N1	84.65 (5)	N2—N3—C2	103.92 (12)
O5—Na1—Na1i	100.92 (4)	N3—N2—N1	115.94 (12)
O6—Na1—Na1i	41.05 (3)	N3—N2—H2	121.2 (13)
O2—Na1—Na1i	123.06 (4)	N1—N2—H2	122.8 (13)
O6i—Na1—Na1i	38.90 (3)	N3—C2—C3	108.12 (13)
O5ii—Na1—Na1i	147.18 (5)	N3—C2—C4	119.18 (13)
N1—Na1—Na1i	97.61 (4)	C3—C2—C4	132.70 (14)
O5—Na1—Na1ii	40.97 (4)	O4—C4—O3	123.18 (15)
O6—Na1—Na1ii	107.45 (5)	O4—C4—C2	120.42 (15)
O2—Na1—Na1ii	97.09 (4)	O3—C4—C2	116.40 (13)
O6i—Na1—Na1ii	137.15 (4)	N1—C3—C2	108.42 (12)
O5ii—Na1—Na1ii	38.23 (3)	N1—C3—C1	119.88 (13)
N1—Na1—Na1ii	122.34 (4)	C2—C3—C1	131.70 (13)
Na1i—Na1—Na1ii	132.86 (4)	O2—C1—O1	125.34 (14)
C1—O2—Na1	121.94 (9)	O2—C1—C3	118.01 (13)
N2—N1—C3	103.59 (12)	O1—C1—C3	116.64 (13)
N2—N1—Na1	142.86 (10)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O2iii	0.95 (2)	1.74 (2)	2.652 (2)	158 (2)
O3—H3···O1	0.82	1.65	2.468 (2)	177
O5—H5A···N3iv	0.85 (2)	2.15 (2)	2.949 (2)	155 (2)
O5—H5B···O3v	0.82 (2)	2.13 (2)	2.923 (2)	163 (2)
O6—H6A···O1iii	0.84 (2)	2.07 (2)	2.902 (2)	173 (2)
O6—H6B···O4v	0.80 (2)	2.03 (2)	2.819 (2)	173 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2⋯O2i	0.95 (2)	1.74 (2)	2.652 (2)	158 (2)
O3—H3⋯O1	0.82	1.65	2.468 (2)	177
O5—H5A⋯N3ii	0.85 (2)	2.15 (2)	2.949 (2)	155 (2)
O5—H5B⋯O3iii	0.82 (2)	2.13 (2)	2.923 (2)	163 (2)
O6—H6A⋯O1i	0.84 (2)	2.07 (2)	2.902 (2)	173 (2)
O6—H6B⋯O4iii	0.80 (2)	2.03 (2)	2.819 (2)	173 (2)

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