catena-Poly[[diaqua-copper(II)]-μ-hy-drox-ido-κO:O-μ-[4-(4H-1,2,4-triazol-4-yl)benzoato]-κN:N].

The title compound, [Cu(C(9)H(6)N(3)O(2))(OH)(H(2)O)(2)](n), adopts a chain motif along [010] in which the Cu(II) atoms are bridged by hy-droxy groups and 4-(1,2,4-triazol-4-yl)benzoate (tab) ligands. The Cu(II) atom lies on an inversion center and is six-coordinated by two N atoms from two tab ligands, two hy-droxy groups and two water mol-ecules, giving a distorted octa-hedral geometry. The hy-droxy group and the tab ligand are located on a mirror plane. One of the water H atoms is disordered over two positions with equal occupancy factors. Inter-molecular O-H⋯O hydrogen bonds extend the chains into a layer parallel to (100) and C-H⋯O hydrogen bonds connect the layers into a three-dimensional network.

Related literature

For general background to the applications of coordination polymers, see: Aghabozorg et al. (2008 ▶); Liu et al. (2010 ▶); Wang et al. (2009 ▶); Zhang et al. (2004 ▶). For a related structure, see: Lin et al. (2011 ▶).

Experimental

Crystal data

[Cu(C9H6N3O2)(OH)(H2O)2]

M = 304.75

Monoclinic,

a = 6.787 (5) Å

b = 6.758 (5) Å

c = 12.036 (5) Å

β = 102.919 (5)°

V = 538.1 (6) Å3

Z = 2

Mo Kα radiation

μ = 2.05 mm−1

T = 293 K

0.21 × 0.19 × 0.15 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.64, T max = 0.75

3021 measured reflections

1165 independent reflections

1010 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.083

S = 1.12

1165 reflections

111 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.45 e Å−3

Δρmin = −0.37 e Å−3

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

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811032624/hy2457sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811032624/hy2457Isup2.hkl

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

[Cu(C9H6N3O2)(OH)(H2O)2]	F(000) = 310
Mr = 304.75	Dx = 1.881 Mg m−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yb	Cell parameters from 1165 reflections
a = 6.787 (5) Å	θ = 1.0–26.1°
b = 6.758 (5) Å	µ = 2.05 mm−1
c = 12.036 (5) Å	T = 293 K
β = 102.919 (5)°	Block, blue
V = 538.1 (6) Å3	0.21 × 0.19 × 0.15 mm
Z = 2

Bruker APEXII CCD diffractometer	1165 independent reflections
Radiation source: fine-focus sealed tube	1010 reflections with I > 2σ(I)
graphite	Rint = 0.022
φ and ω scans	θmax = 26.1°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −7→8
Tmin = 0.64, Tmax = 0.75	k = −7→8
3021 measured reflections	l = −14→12

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.12	w = 1/[σ2(Fo2) + (0.0403P)2 + 0.5502P] where P = (Fo2 + 2Fc2)/3
1165 reflections	(Δ/σ)max < 0.001
111 parameters	Δρmax = 0.45 e Å−3
4 restraints	Δρmin = −0.37 e Å−3

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.2717 (6)	0.2500	−0.3753 (3)	0.0147 (7)
C2	0.4779 (6)	0.2500	−0.3610 (3)	0.0185 (8)
H2	0.5611	0.2500	−0.2882	0.022*
C3	0.5609 (6)	0.2500	−0.4564 (3)	0.0176 (8)
H3	0.7006	0.2500	−0.4473	0.021*
C4	0.4374 (5)	0.2500	−0.5653 (3)	0.0135 (7)
C5	0.2310 (6)	0.2500	−0.5770 (3)	0.0264 (10)
H5	0.1474	0.2500	−0.6496	0.032*
C6	0.1448 (6)	0.2500	−0.4827 (3)	0.0279 (10)
H6	0.0052	0.2500	−0.4915	0.033*
C7	0.5284 (6)	0.2500	−0.6686 (3)	0.0148 (7)
C8	0.1359 (4)	0.0900 (4)	−0.2195 (2)	0.0174 (6)
H8	0.1530	−0.0410	−0.2390	0.021*
N1	0.1836 (5)	0.2500	−0.2760 (2)	0.0151 (7)
N2	0.0624 (3)	0.1479 (3)	−0.13349 (17)	0.0150 (5)
O1	0.7151 (4)	0.2500	−0.6538 (2)	0.0184 (6)
O2	0.4060 (4)	0.2500	−0.7656 (2)	0.0260 (7)
Cu1	0.0000	0.0000	0.0000	0.01409 (17)
O3	0.0096 (4)	0.2500	0.0802 (2)	0.0145 (5)
O4	−0.3805 (3)	0.0459 (3)	−0.07541 (19)	0.0254 (5)
H9	0.118 (4)	0.2500	0.130 (3)	0.038*
H10A	−0.413 (5)	−0.040 (4)	−0.126 (2)	0.038*
H10	−0.471 (8)	0.017 (11)	−0.040 (6)	0.038*	0.50
H10'	−0.372 (10)	0.169 (2)	−0.086 (6)	0.038*	0.50

	U11	U22	U33	U12	U13	U23
C1	0.0200 (19)	0.0156 (18)	0.0121 (18)	0.000	0.0112 (15)	0.000
C2	0.0175 (19)	0.026 (2)	0.0116 (18)	0.000	0.0030 (15)	0.000
C3	0.0141 (18)	0.023 (2)	0.0166 (18)	0.000	0.0064 (15)	0.000
C4	0.0189 (18)	0.0116 (17)	0.0118 (18)	0.000	0.0071 (15)	0.000
C5	0.019 (2)	0.053 (3)	0.0076 (18)	0.000	0.0021 (15)	0.000
C6	0.0142 (19)	0.051 (3)	0.020 (2)	0.000	0.0059 (16)	0.000
C7	0.0224 (19)	0.0125 (18)	0.0121 (18)	0.000	0.0092 (15)	0.000
C8	0.0221 (13)	0.0154 (13)	0.0172 (13)	0.0008 (11)	0.0096 (11)	−0.0004 (11)
N1	0.0174 (16)	0.0186 (16)	0.0121 (15)	0.000	0.0090 (12)	0.000
N2	0.0193 (11)	0.0134 (11)	0.0140 (10)	0.0011 (9)	0.0073 (9)	0.0003 (9)
O1	0.0196 (14)	0.0210 (14)	0.0178 (14)	0.000	0.0110 (11)	0.000
O2	0.0230 (15)	0.0456 (19)	0.0098 (13)	0.000	0.0046 (11)	0.000
Cu1	0.0197 (3)	0.0131 (3)	0.0117 (2)	0.00017 (17)	0.00825 (18)	0.00091 (17)
O3	0.0205 (14)	0.0146 (13)	0.0095 (12)	0.000	0.0056 (10)	0.000
O4	0.0300 (11)	0.0221 (11)	0.0270 (11)	−0.0001 (10)	0.0124 (9)	−0.0014 (9)

C1—C2	1.371 (5)	C7—O2	1.272 (4)
C1—C6	1.383 (5)	C8—N2	1.306 (3)
C1—N1	1.452 (4)	C8—N1	1.354 (3)
C2—C3	1.388 (5)	C8—H8	0.9300
C2—H2	0.9300	N2—N2i	1.381 (4)
C3—C4	1.389 (5)	Cu1—O3	1.9397 (16)
C3—H3	0.9300	Cu1—N2ii	2.016 (2)
C4—C5	1.376 (6)	Cu1—O4	2.558 (3)
C4—C7	1.508 (5)	O3—H9	0.839 (10)
C5—C6	1.388 (5)	O4—H10A	0.836 (10)
C5—H5	0.9300	O4—H10	0.846 (10)
C6—H6	0.9300	O4—H10'	0.844 (10)
C7—O1	1.239 (5)
C2—C1—C6	121.5 (3)	N2—C8—N1	109.6 (2)
C2—C1—N1	119.5 (3)	N2—C8—H8	125.2
C6—C1—N1	119.0 (3)	N1—C8—H8	125.2
C1—C2—C3	119.2 (3)	C8—N1—C8i	105.9 (3)
C1—C2—H2	120.4	C8—N1—C1	127.03 (15)
C3—C2—H2	120.4	C8i—N1—C1	127.03 (15)
C2—C3—C4	120.6 (3)	C8—N2—N2i	107.42 (16)
C2—C3—H3	119.7	C8—N2—Cu1	132.01 (19)
C4—C3—H3	119.7	N2i—N2—Cu1	119.72 (6)
C5—C4—C3	118.9 (3)	O3—Cu1—N2	88.58 (10)
C5—C4—C7	120.7 (3)	O3—Cu1—N2ii	91.42 (10)
C3—C4—C7	120.4 (3)	N2—Cu1—N2ii	180.00 (11)
C4—C5—C6	121.4 (4)	O3—Cu1—O4	89.42 (9)
C4—C5—H5	119.3	O3—Cu1—O4ii	90.58 (9)
C6—C5—H5	119.3	N2—Cu1—O4ii	88.14 (8)
C1—C6—C5	118.4 (4)	O4—Cu1—N2	91.86 (8)
C1—C6—H6	120.8	Cu1—O3—Cu1iii	121.15 (13)
C5—C6—H6	120.8	Cu1—O3—H9	106.6 (15)
O1—C7—O2	124.7 (3)	H10A—O4—H10	96 (5)
O1—C7—C4	118.4 (3)	H10A—O4—H10'	126 (5)
O2—C7—C4	116.9 (3)	H10—O4—H10'	113 (7)
N2—C8—N1—C8i	0.2 (4)	N1—C8—N2—Cu1	−169.2 (2)
N2—C8—N1—C1	179.1 (3)	C8—N2—Cu1—O3ii	−20.5 (3)
C2—C1—N1—C8	−89.3 (3)	N2i—N2—Cu1—O3ii	171.53 (8)
C6—C1—N1—C8	90.7 (3)	C8—N2—Cu1—O3	159.5 (3)
C2—C1—N1—C8i	89.3 (3)	N2i—N2—Cu1—O3	−8.47 (8)
C6—C1—N1—C8i	−90.7 (3)	N2—Cu1—O3—Cu1iii	15.10 (15)
N1—C8—N2—N2i	−0.2 (2)	N2ii—Cu1—O3—Cu1iii	−164.90 (15)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H9···O2iv	0.84 (3)	2.07 (3)	2.907 (4)	172 (3)
O4—H10A···O2v	0.83 (3)	1.94 (3)	2.746 (3)	164 (3)
O4—H10···O4vi	0.85 (6)	1.94 (6)	2.762 (4)	165 (6)
O4—H10'···O4i	0.85 (2)	1.93 (2)	2.759 (4)	165 (7)
C6—H6···O1vii	0.93	2.44	3.172 (5)	135
C8—H8···O1viii	0.93	2.23	3.052 (4)	147

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H9⋯O2i	0.84 (3)	2.07 (3)	2.907 (4)	172 (3)
O4—H10A⋯O2ii	0.83 (3)	1.94 (3)	2.746 (3)	164 (3)
O4—H10⋯O4iii	0.85 (6)	1.94 (6)	2.762 (4)	165 (6)
O4—H10′⋯O4iv	0.85 (2)	1.93 (2)	2.759 (4)	165 (7)
C6—H6⋯O1v	0.93	2.44	3.172 (5)	135
C8—H8⋯O1vi	0.93	2.23	3.052 (4)	147

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