Diaqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κO,O']nickel(II).

In the title compound, [Ni(C(9)H(6)N(3)O(2))(2)(H(2)O)(2)], the Ni(II) atom lies on a twofold rotation axis and is six-coordinated by two bidentate chelating 4-(1,2,4-triazol-4-yl)benzoate ligands and two water mol-ecules in a distorted octa-hedral geometry. Inter-molecular O-H⋯N hydrogen bonds link the complex mol-ecules into a two-dimensional network parallel to (010).

Related literature

For general background to the structures and applications of metal complexes, see: Mahata et al. (2009 ▶); Perry et al. (2004 ▶); Qin et al. (2005 ▶); Shi et al. (2009 ▶). For a related structure, see: Zhu (2010 ▶).

Experimental

Crystal data

[Ni(C9H6N3O2)2(H2O)2]

M = 471.06

Monoclinic,

a = 13.5194 (6) Å

b = 9.8480 (5) Å

c = 14.3234 (7) Å

β = 112.293 (1)°

V = 1764.47 (15) Å3

Z = 4

Mo Kα radiation

μ = 1.16 mm−1

T = 296 K

0.28 × 0.24 × 0.22 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.72, T max = 0.82

4732 measured reflections

1744 independent reflections

1662 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.084

S = 1.13

1744 reflections

147 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.31 e Å−3

Δρmin = −0.45 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 and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811016643/hy2427sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811016643/hy2427Isup2.hkl

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

[Ni(C9H6N3O2)2(H2O)2]	F(000) = 968
Mr = 471.06	Dx = 1.773 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1744 reflections
a = 13.5194 (6) Å	θ = 1.0–26.0°
b = 9.8480 (5) Å	µ = 1.16 mm−1
c = 14.3234 (7) Å	T = 296 K
β = 112.293 (1)°	Block, green
V = 1764.47 (15) Å3	0.28 × 0.24 × 0.22 mm
Z = 4

Bruker APEXII CCD diffractometer	1744 independent reflections
Radiation source: fine-focus sealed tube	1662 reflections with I > 2σ(I)
graphite	Rint = 0.021
φ and ω scans	θmax = 26.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −16→16
Tmin = 0.72, Tmax = 0.82	k = −12→9
4732 measured reflections	l = −14→17

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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084	H atoms treated by a mixture of independent and constrained refinement
S = 1.13	w = 1/[σ2(Fo2) + (0.0345P)2 + 4.2534P] where P = (Fo2 + 2Fc2)/3
1744 reflections	(Δ/σ)max < 0.001
147 parameters	Δρmax = 0.31 e Å−3
2 restraints	Δρmin = −0.45 e Å−3

	x	y	z	Uiso*/Ueq
C1	0.30391 (16)	0.07262 (19)	0.68990 (15)	0.0139 (4)
C2	0.18541 (15)	0.0695 (2)	0.66363 (15)	0.0144 (4)
C3	0.12703 (16)	0.1900 (2)	0.64420 (15)	0.0164 (4)
H3	0.1616	0.2723	0.6465	0.020*
C4	0.01757 (15)	0.1882 (2)	0.62145 (15)	0.0164 (4)
H4	−0.0217	0.2684	0.6074	0.020*
C5	−0.03212 (15)	0.0645 (2)	0.62014 (15)	0.0132 (4)
C6	0.02504 (16)	−0.0562 (2)	0.64143 (16)	0.0167 (4)
H6	−0.0092	−0.1381	0.6416	0.020*
C7	0.13424 (16)	−0.0531 (2)	0.66248 (16)	0.0163 (4)
H7	0.1732	−0.1336	0.6759	0.020*
C8	−0.21097 (15)	0.1595 (2)	0.60494 (15)	0.0157 (4)
H8	−0.1890	0.2466	0.6290	0.019*
C9	−0.21064 (16)	−0.0489 (2)	0.55868 (16)	0.0178 (4)
H9	−0.1883	−0.1332	0.5450	0.021*
N1	−0.14499 (13)	0.05953 (17)	0.59661 (12)	0.0136 (4)
N2	−0.30914 (13)	0.11583 (19)	0.57442 (13)	0.0176 (4)
N3	−0.30856 (13)	−0.01823 (19)	0.54433 (13)	0.0188 (4)
O1	0.35080 (11)	0.18546 (14)	0.69937 (11)	0.0162 (3)
O2	0.35618 (11)	−0.03741 (15)	0.70360 (11)	0.0184 (3)
O3	0.50303 (12)	0.10080 (19)	0.89291 (12)	0.0248 (4)
Ni1	0.5000	0.07701 (4)	0.7500	0.01674 (14)
H3A	0.5529 (17)	0.080 (3)	0.9416 (16)	0.025*
H3B	0.4511 (17)	0.113 (3)	0.903 (2)	0.025*

	U11	U22	U33	U12	U13	U23
C1	0.0112 (10)	0.0169 (10)	0.0139 (9)	−0.0001 (7)	0.0050 (8)	−0.0002 (7)
C2	0.0097 (10)	0.0186 (10)	0.0148 (9)	0.0000 (7)	0.0045 (8)	−0.0001 (7)
C3	0.0125 (9)	0.0150 (10)	0.0218 (10)	−0.0022 (8)	0.0066 (8)	0.0014 (8)
C4	0.0114 (9)	0.0149 (10)	0.0221 (10)	0.0024 (7)	0.0056 (8)	0.0033 (8)
C5	0.0073 (9)	0.0189 (10)	0.0132 (9)	−0.0003 (7)	0.0038 (7)	−0.0006 (7)
C6	0.0122 (10)	0.0153 (10)	0.0229 (11)	−0.0022 (8)	0.0069 (8)	−0.0005 (8)
C7	0.0124 (10)	0.0142 (9)	0.0229 (10)	0.0018 (8)	0.0075 (8)	0.0003 (8)
C8	0.0104 (9)	0.0193 (10)	0.0174 (10)	0.0019 (8)	0.0053 (8)	0.0006 (8)
C9	0.0135 (10)	0.0188 (10)	0.0204 (10)	−0.0034 (8)	0.0056 (8)	−0.0026 (8)
N1	0.0087 (8)	0.0164 (8)	0.0156 (8)	−0.0013 (6)	0.0045 (7)	−0.0001 (6)
N2	0.0110 (8)	0.0230 (9)	0.0183 (9)	−0.0001 (7)	0.0049 (7)	0.0005 (7)
N3	0.0118 (8)	0.0232 (9)	0.0203 (9)	−0.0025 (7)	0.0047 (7)	−0.0003 (7)
O1	0.0089 (6)	0.0161 (7)	0.0231 (7)	−0.0010 (5)	0.0054 (6)	0.0001 (6)
O2	0.0091 (6)	0.0164 (7)	0.0293 (8)	0.0008 (6)	0.0070 (6)	0.0005 (6)
O3	0.0090 (7)	0.0468 (10)	0.0188 (8)	0.0075 (7)	0.0054 (6)	0.0057 (7)
Ni1	0.0100 (2)	0.0175 (2)	0.0222 (2)	0.000	0.00558 (16)	0.000

C1—O1	1.261 (2)	C7—H7	0.9300
C1—O2	1.268 (2)	C8—N2	1.303 (3)
C1—C2	1.501 (3)	C8—N1	1.364 (3)
C1—Ni1	2.458 (2)	C8—H8	0.9300
C2—C7	1.388 (3)	C9—N3	1.296 (3)
C2—C3	1.394 (3)	C9—N1	1.363 (3)
C3—C4	1.389 (3)	C9—H9	0.9300
C3—H3	0.9300	N2—N3	1.390 (3)
C4—C5	1.388 (3)	O3—H3A	0.79 (2)
C4—H4	0.9300	O3—H3B	0.78 (2)
C5—C6	1.387 (3)	Ni1—O1	2.1507 (14)
C5—N1	1.433 (2)	Ni1—O2	2.1240 (14)
C6—C7	1.391 (3)	Ni1—O3	2.0453 (16)
C6—H6	0.9300
O1—C1—O2	120.58 (18)	C9—N3—N2	107.32 (17)
O1—C1—C2	119.38 (17)	C1—O1—Ni1	88.14 (11)
O2—C1—C2	120.03 (17)	C1—O2—Ni1	89.16 (12)
O1—C1—Ni1	61.01 (10)	Ni1—O3—H3A	123 (2)
O2—C1—Ni1	59.79 (10)	Ni1—O3—H3B	122 (2)
C2—C1—Ni1	174.50 (14)	H3A—O3—H3B	114 (3)
C7—C2—C3	119.77 (18)	O3—Ni1—O3i	166.84 (11)
C7—C2—C1	120.05 (18)	O3—Ni1—O2	92.43 (6)
C3—C2—C1	120.14 (17)	O3i—Ni1—O2	94.54 (6)
C4—C3—C2	120.52 (18)	O3—Ni1—O2i	94.54 (6)
C4—C3—H3	119.7	O3i—Ni1—O2i	92.43 (6)
C2—C3—H3	119.7	O2—Ni1—O2i	115.92 (8)
C5—C4—C3	118.77 (18)	O3—Ni1—O1i	86.88 (6)
C5—C4—H4	120.6	O3i—Ni1—O1i	86.60 (6)
C3—C4—H4	120.6	O2—Ni1—O1i	177.55 (6)
C6—C5—C4	121.53 (18)	O2i—Ni1—O1i	61.82 (6)
C6—C5—N1	118.50 (17)	O3—Ni1—O1	86.60 (6)
C4—C5—N1	119.97 (17)	O3i—Ni1—O1	86.88 (6)
C5—C6—C7	119.07 (18)	O2—Ni1—O1	61.82 (6)
C5—C6—H6	120.5	O2i—Ni1—O1	177.55 (6)
C7—C6—H6	120.5	O1i—Ni1—O1	120.45 (8)
C2—C7—C6	120.32 (19)	O3—Ni1—C1	87.82 (6)
C2—C7—H7	119.8	O3i—Ni1—C1	92.41 (6)
C6—C7—H7	119.8	O2—Ni1—C1	31.05 (6)
N2—C8—N1	110.45 (18)	O2i—Ni1—C1	146.94 (6)
N2—C8—H8	124.8	O1i—Ni1—C1	151.16 (6)
N1—C8—H8	124.8	O1—Ni1—C1	30.85 (6)
N3—C9—N1	110.64 (19)	O3—Ni1—C1i	92.41 (6)
N3—C9—H9	124.7	O3i—Ni1—C1i	87.82 (6)
N1—C9—H9	124.7	O2—Ni1—C1i	146.94 (6)
C9—N1—C8	104.57 (17)	O2i—Ni1—C1i	31.05 (6)
C9—N1—C5	126.49 (17)	O1i—Ni1—C1i	30.85 (6)
C8—N1—C5	128.93 (17)	O1—Ni1—C1i	151.16 (6)
C8—N2—N3	107.02 (16)	C1—Ni1—C1i	177.99 (9)
O1—C1—C2—C7	−173.79 (19)	N1—C9—N3—N2	−0.5 (2)
O2—C1—C2—C7	5.3 (3)	C8—N2—N3—C9	0.4 (2)
O1—C1—C2—C3	3.7 (3)	O2—C1—O1—Ni1	−5.41 (19)
O2—C1—C2—C3	−177.18 (18)	C2—C1—O1—Ni1	173.72 (16)
C7—C2—C3—C4	−1.4 (3)	O1—C1—O2—Ni1	5.47 (19)
C1—C2—C3—C4	−178.94 (18)	C2—C1—O2—Ni1	−173.65 (16)
C2—C3—C4—C5	1.1 (3)	C1—O2—Ni1—O3	81.70 (12)
C3—C4—C5—C6	0.3 (3)	C1—O2—Ni1—O3i	−87.13 (12)
C3—C4—C5—N1	−179.81 (17)	C1—O2—Ni1—O2i	177.95 (13)
C4—C5—C6—C7	−1.4 (3)	C1—O1—Ni1—O3	−91.44 (12)
N1—C5—C6—C7	178.78 (18)	C1—O1—Ni1—O3i	100.00 (12)
C3—C2—C7—C6	0.4 (3)	C1—O1—Ni1—O2	3.15 (11)
C1—C2—C7—C6	177.89 (18)	C1—O1—Ni1—O1i	−175.80 (12)
C5—C6—C7—C2	1.0 (3)	O1—C1—Ni1—O3	87.02 (12)
N3—C9—N1—C8	0.4 (2)	O2—C1—Ni1—O3	−98.36 (12)
N3—C9—N1—C5	−178.76 (17)	O1—C1—Ni1—O3i	−79.81 (12)
N2—C8—N1—C9	−0.1 (2)	O2—C1—Ni1—O3i	94.80 (12)
N2—C8—N1—C5	178.99 (18)	O1—C1—Ni1—O2	−174.61 (19)
C6—C5—N1—C9	−24.4 (3)	O1—C1—Ni1—O2i	−178.00 (10)
C4—C5—N1—C9	155.7 (2)	O2—C1—Ni1—O2i	−3.4 (2)
C6—C5—N1—C8	156.7 (2)	O1—C1—Ni1—O1i	7.5 (2)
C4—C5—N1—C8	−23.2 (3)	O2—C1—Ni1—O1i	−177.86 (11)
N1—C8—N2—N3	−0.2 (2)	O2—C1—Ni1—O1	174.61 (19)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3B···N2ii	0.78 (2)	2.06 (2)	2.836 (2)	172 (3)
O3—H3A···N3iii	0.79 (2)	1.99 (2)	2.768 (2)	169 (3)

Table 1

Selected bond lengths (Å)

Ni1—O1	2.1507 (14)
Ni1—O2	2.1240 (14)
Ni1—O3	2.0453 (16)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3B⋯N2i	0.78 (2)	2.06 (2)	2.836 (2)	172 (3)
O3—H3A⋯N3ii	0.79 (2)	1.99 (2)	2.768 (2)	169 (3)

Symmetry codes: (i) ; (ii) .