Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]nickel(II) deca-hydrate.

In the title compound, [Ni(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·10H(2)O, the Ni(II) ion lies on a twofold rotation axis and displays a slightly distorted octa-hedral geometry defined by two N atoms from two monodentate 4-(1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules, two of which also lie on the twofold rotation axis. In the crystal, the complex mol-ecules and uncoordinated water mol-ecules are linked via inter-molecular O-H⋯N and O-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network. π-π inter-actions between the benzene rings provide additional stability of the crystal packing [centroid-centroid distance = 3.792 (2) Å].

Related literature

For general background to the applications and structures of metal coordination polymers, see: Rowsell & Yaghi (2005 ▶); Su et al. (2010 ▶); Wang et al. (2009 ▶); Zhang & Chen (2008 ▶). For a related structure, see: Cui & Zhao (2011 ▶).

Experimental

Crystal data

[Ni(C9H6N3O2)2(H2O)4]·10H2O

M = 687.25

Monoclinic,

a = 25.840 (3) Å

b = 7.8664 (8) Å

c = 16.8013 (17) Å

β = 112.712 (1)°

V = 3150.3 (6) Å3

Z = 4

Mo Kα radiation

μ = 0.70 mm−1

T = 293 K

0.22 × 0.20 × 0.19 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.83, T max = 0.90

8290 measured reflections

3079 independent reflections

2273 reflections with I > 2σ(I)

R int = 0.057

Refinement

R[F 2 > 2σ(F 2)] = 0.049

wR(F 2) = 0.119

S = 1.04

3079 reflections

238 parameters

14 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.55 e Å−3

Δρmin = −0.63 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/S1600536811051063/hy2491sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811051063/hy2491Isup2.hkl

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

[Ni(C9H6N3O2)2(H2O)4]·10H2O	F(000) = 1448
Mr = 687.25	Dx = 1.449 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3079 reflections
a = 25.840 (3) Å	θ = 1.0–25.9°
b = 7.8664 (8) Å	µ = 0.70 mm−1
c = 16.8013 (17) Å	T = 293 K
β = 112.712 (1)°	Block, pink
V = 3150.3 (6) Å3	0.22 × 0.20 × 0.19 mm
Z = 4

Bruker APEXII CCD diffractometer	3079 independent reflections
Radiation source: fine-focus sealed tube	2273 reflections with I > 2σ(I)
graphite	Rint = 0.057
φ and ω scans	θmax = 25.9°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −31→31
Tmin = 0.83, Tmax = 0.90	k = −6→9
8290 measured reflections	l = −20→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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.119	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.0451P)2 + 2.4003P] where P = (Fo2 + 2Fc2)/3
3079 reflections	(Δ/σ)max < 0.001
238 parameters	Δρmax = 0.55 e Å−3
14 restraints	Δρmin = −0.63 e Å−3

	x	y	z	Uiso*/Ueq
Ni1	0.5000	0.59822 (8)	0.7500	0.01918 (19)
C1	0.83480 (12)	0.4306 (4)	1.04342 (19)	0.0186 (7)
C2	0.79863 (12)	0.3835 (4)	0.96082 (19)	0.0200 (7)
H2	0.8126	0.3236	0.9257	0.024*
C3	0.74225 (13)	0.4242 (4)	0.93015 (19)	0.0205 (7)
H3	0.7182	0.3890	0.8755	0.025*
C4	0.72201 (12)	0.5180 (4)	0.98169 (19)	0.0163 (7)
C5	0.75769 (13)	0.5702 (4)	1.0635 (2)	0.0209 (7)
H5	0.7441	0.6351	1.0975	0.025*
C6	0.81360 (12)	0.5246 (4)	1.0939 (2)	0.0194 (7)
H6	0.8374	0.5575	1.1491	0.023*
C7	0.89538 (13)	0.3748 (4)	1.0778 (2)	0.0196 (7)
C8	0.62534 (12)	0.5537 (4)	0.86818 (19)	0.0192 (7)
H8	0.6334	0.5222	0.8209	0.023*
C9	0.63313 (13)	0.6112 (4)	0.9971 (2)	0.0231 (7)
H9	0.6480	0.6275	1.0565	0.028*
N1	0.66358 (10)	0.5587 (3)	0.95053 (15)	0.0170 (6)
N2	0.57580 (10)	0.5986 (3)	0.86385 (15)	0.0193 (6)
N3	0.58082 (11)	0.6353 (4)	0.94733 (16)	0.0230 (7)
O1	0.92384 (9)	0.3974 (3)	1.15821 (13)	0.0218 (5)
O2	0.91424 (9)	0.3070 (3)	1.02773 (14)	0.0302 (6)
O3	0.5000	0.8594 (4)	0.7500	0.0294 (8)
O4	0.5000	0.3349 (4)	0.7500	0.0228 (7)
O5	0.54970 (9)	0.5800 (3)	0.67831 (14)	0.0211 (5)
O6	0.70477 (12)	0.6665 (4)	0.74921 (19)	0.0430 (7)
O7	0.60752 (10)	0.8271 (3)	0.64103 (15)	0.0280 (6)
O8	0.52147 (10)	0.3127 (3)	0.56372 (15)	0.0255 (6)
O9	0.60244 (10)	0.1461 (3)	0.69923 (16)	0.0315 (6)
O10	0.69525 (11)	0.3274 (4)	0.70686 (17)	0.0363 (7)
H3A	0.5254 (13)	0.921 (4)	0.784 (2)	0.054*
H4A	0.5231 (14)	0.265 (4)	0.783 (2)	0.054*
H5A	0.5411 (17)	0.510 (4)	0.639 (2)	0.054*
H5B	0.5653 (16)	0.656 (4)	0.661 (3)	0.054*
H6A	0.6758 (12)	0.715 (5)	0.718 (2)	0.054*
H6B	0.7026 (18)	0.562 (3)	0.738 (3)	0.054*
H7A	0.6022 (17)	0.833 (5)	0.5885 (14)	0.054*
H7B	0.6041 (18)	0.929 (3)	0.654 (3)	0.054*
H8A	0.5304 (17)	0.319 (6)	0.5218 (19)	0.054*
H8B	0.4879 (10)	0.279 (5)	0.550 (3)	0.054*
H9A	0.5962 (17)	0.146 (6)	0.7445 (18)	0.054*
H9B	0.5732 (12)	0.191 (5)	0.662 (2)	0.054*
H10A	0.7237 (12)	0.268 (5)	0.727 (2)	0.054*
H10B	0.6695 (14)	0.275 (5)	0.712 (3)	0.054*

	U11	U22	U33	U12	U13	U23
Ni1	0.0147 (3)	0.0216 (3)	0.0196 (3)	0.000	0.0049 (2)	0.000
C1	0.0117 (15)	0.0238 (18)	0.0189 (16)	0.0005 (13)	0.0044 (13)	0.0017 (14)
C2	0.0179 (17)	0.0281 (19)	0.0144 (16)	0.0013 (14)	0.0069 (13)	−0.0005 (14)
C3	0.0155 (16)	0.0305 (19)	0.0121 (15)	−0.0005 (14)	0.0014 (12)	0.0006 (14)
C4	0.0105 (15)	0.0197 (16)	0.0172 (16)	0.0021 (13)	0.0035 (13)	0.0023 (14)
C5	0.0188 (17)	0.0258 (19)	0.0174 (16)	0.0041 (14)	0.0062 (13)	−0.0042 (14)
C6	0.0153 (16)	0.0223 (17)	0.0170 (16)	−0.0007 (13)	0.0024 (13)	−0.0029 (14)
C7	0.0145 (16)	0.0217 (18)	0.0214 (17)	0.0004 (13)	0.0057 (14)	0.0031 (15)
C8	0.0144 (16)	0.0263 (18)	0.0148 (15)	0.0000 (13)	0.0034 (13)	−0.0012 (14)
C9	0.0170 (17)	0.037 (2)	0.0146 (16)	0.0034 (15)	0.0055 (13)	−0.0029 (15)
N1	0.0123 (13)	0.0229 (15)	0.0136 (13)	0.0014 (11)	0.0026 (10)	−0.0014 (11)
N2	0.0151 (13)	0.0272 (15)	0.0155 (13)	−0.0008 (12)	0.0058 (11)	−0.0021 (12)
N3	0.0144 (14)	0.0370 (17)	0.0149 (14)	0.0017 (12)	0.0026 (11)	−0.0043 (13)
O1	0.0167 (11)	0.0254 (12)	0.0180 (11)	0.0023 (10)	0.0010 (9)	0.0010 (10)
O2	0.0169 (13)	0.0498 (17)	0.0221 (13)	0.0123 (12)	0.0056 (10)	0.0020 (12)
O3	0.0210 (19)	0.0179 (18)	0.032 (2)	0.000	−0.0087 (15)	0.000
O4	0.0194 (18)	0.0150 (17)	0.0248 (19)	0.000	−0.0015 (14)	0.000
O5	0.0195 (12)	0.0248 (13)	0.0213 (12)	−0.0055 (10)	0.0106 (10)	−0.0034 (10)
O6	0.0341 (17)	0.0381 (17)	0.0489 (18)	0.0012 (14)	0.0073 (14)	0.0007 (15)
O7	0.0318 (14)	0.0289 (14)	0.0249 (13)	−0.0017 (12)	0.0126 (12)	0.0015 (12)
O8	0.0190 (13)	0.0378 (15)	0.0209 (12)	−0.0077 (11)	0.0090 (10)	−0.0023 (11)
O9	0.0255 (14)	0.0388 (15)	0.0315 (15)	0.0064 (12)	0.0123 (12)	0.0047 (13)
O10	0.0282 (16)	0.0390 (17)	0.0373 (16)	−0.0016 (12)	0.0080 (13)	0.0061 (13)

Ni1—O3	2.054 (3)	C8—H8	0.9300
Ni1—O4	2.071 (3)	C9—N3	1.300 (4)
Ni1—O5	2.077 (2)	C9—N1	1.370 (4)
Ni1—N2	2.145 (2)	C9—H9	0.9300
C1—C6	1.387 (4)	N2—N3	1.388 (3)
C1—C2	1.391 (4)	O3—H3A	0.836 (18)
C1—C7	1.510 (4)	O4—H4A	0.840 (18)
C2—C3	1.382 (4)	O5—H5A	0.822 (19)
C2—H2	0.9300	O5—H5B	0.835 (19)
C3—C4	1.385 (4)	O6—H6A	0.824 (19)
C3—H3	0.9300	O6—H6B	0.838 (19)
C4—C5	1.389 (4)	O7—H7A	0.840 (18)
C4—N1	1.430 (4)	O7—H7B	0.844 (19)
C5—C6	1.381 (4)	O8—H8A	0.823 (18)
C5—H5	0.9300	O8—H8B	0.848 (19)
C6—H6	0.9300	O9—H9A	0.836 (19)
C7—O2	1.243 (4)	O9—H9B	0.847 (19)
C7—O1	1.277 (4)	O10—H10A	0.824 (19)
C8—N2	1.303 (4)	O10—H10B	0.817 (19)
C8—N1	1.355 (4)
O3—Ni1—O4	180.000 (2)	C5—C6—C1	121.1 (3)
O3—Ni1—O5i	93.97 (6)	C5—C6—H6	119.5
O4—Ni1—O5i	86.03 (7)	C1—C6—H6	119.5
O3—Ni1—O5	93.97 (7)	O2—C7—O1	124.0 (3)
O4—Ni1—O5	86.03 (7)	O2—C7—C1	119.0 (3)
O5i—Ni1—O5	172.07 (13)	O1—C7—C1	116.9 (3)
O3—Ni1—N2	89.93 (7)	N2—C8—N1	111.3 (3)
O4—Ni1—N2	90.07 (7)	N2—C8—H8	124.4
O5i—Ni1—N2	92.24 (9)	N1—C8—H8	124.4
O5—Ni1—N2	87.77 (9)	N3—C9—N1	111.2 (3)
O3—Ni1—N2i	89.93 (7)	N3—C9—H9	124.4
O4—Ni1—N2i	90.07 (7)	N1—C9—H9	124.4
O5i—Ni1—N2i	87.77 (9)	C8—N1—C9	103.8 (3)
O5—Ni1—N2i	92.24 (9)	C8—N1—C4	128.2 (3)
N2—Ni1—N2i	179.85 (16)	C9—N1—C4	128.1 (2)
C6—C1—C2	118.7 (3)	C8—N2—N3	107.1 (2)
C6—C1—C7	121.1 (3)	C8—N2—Ni1	126.1 (2)
C2—C1—C7	120.1 (3)	N3—N2—Ni1	126.73 (18)
C3—C2—C1	121.0 (3)	C9—N3—N2	106.7 (2)
C3—C2—H2	119.5	Ni1—O3—H3A	125 (3)
C1—C2—H2	119.5	Ni1—O4—H4A	131 (3)
C2—C3—C4	119.3 (3)	Ni1—O5—H5A	118 (3)
C2—C3—H3	120.4	Ni1—O5—H5B	130 (3)
C4—C3—H3	120.4	H5A—O5—H5B	103 (4)
C3—C4—C5	120.6 (3)	H6A—O6—H6B	110 (4)
C3—C4—N1	119.4 (3)	H7A—O7—H7B	103 (4)
C5—C4—N1	120.0 (3)	H8A—O8—H8B	112 (4)
C6—C5—C4	119.3 (3)	H9A—O9—H9B	103 (4)
C6—C5—H5	120.4	H10A—O10—H10B	108 (4)
C4—C5—H5	120.4
C6—C1—C2—C3	−2.1 (5)	C3—C4—N1—C8	−17.2 (5)
C7—C1—C2—C3	175.9 (3)	C5—C4—N1—C8	163.8 (3)
C1—C2—C3—C4	2.0 (5)	C3—C4—N1—C9	162.5 (3)
C2—C3—C4—C5	−0.3 (5)	C5—C4—N1—C9	−16.5 (5)
C2—C3—C4—N1	−179.3 (3)	N1—C8—N2—N3	−0.1 (4)
C3—C4—C5—C6	−1.3 (5)	N1—C8—N2—Ni1	−176.2 (2)
N1—C4—C5—C6	177.7 (3)	O3—Ni1—N2—C8	−109.7 (3)
C4—C5—C6—C1	1.2 (5)	O4—Ni1—N2—C8	70.3 (3)
C2—C1—C6—C5	0.4 (5)	O5i—Ni1—N2—C8	156.4 (3)
C7—C1—C6—C5	−177.5 (3)	O5—Ni1—N2—C8	−15.7 (3)
C6—C1—C7—O2	−172.3 (3)	O3—Ni1—N2—N3	75.0 (2)
C2—C1—C7—O2	9.8 (5)	O4—Ni1—N2—N3	−105.0 (2)
C6—C1—C7—O1	9.3 (5)	O5i—Ni1—N2—N3	−19.0 (3)
C2—C1—C7—O1	−168.6 (3)	O5—Ni1—N2—N3	169.0 (3)
N2—C8—N1—C9	−0.1 (4)	N1—C9—N3—N2	−0.4 (4)
N2—C8—N1—C4	179.7 (3)	C8—N2—N3—C9	0.3 (4)
N3—C9—N1—C8	0.3 (4)	Ni1—N2—N3—C9	176.4 (2)
N3—C9—N1—C4	−179.5 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O1ii	0.84 (2)	1.93 (2)	2.751 (3)	167 (4)
O4—H4A···O1iii	0.84 (2)	1.86 (2)	2.692 (3)	172 (4)
O5—H5A···O8	0.82 (2)	1.94 (2)	2.752 (3)	169 (4)
O5—H5B···O7	0.83 (2)	1.84 (2)	2.670 (3)	171 (4)
O6—H6A···O7	0.82 (2)	1.95 (2)	2.773 (4)	178 (4)
O6—H6B···O10	0.84 (2)	1.91 (3)	2.747 (4)	177 (6)
O7—H7A···O2iv	0.84 (2)	1.84 (2)	2.674 (3)	170 (4)
O7—H7B···O9v	0.84 (2)	1.88 (2)	2.715 (4)	171 (4)
O8—H8A···N3vi	0.82 (2)	2.16 (2)	2.943 (3)	160 (4)
O8—H8B···O2vii	0.85 (2)	1.92 (2)	2.763 (3)	175 (4)
O9—H9A···O1iii	0.84 (2)	1.93 (2)	2.751 (3)	169 (4)
O9—H9B···O8	0.85 (2)	1.93 (2)	2.757 (3)	164 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯O1i	0.84 (2)	1.93 (2)	2.751 (3)	167 (4)
O4—H4A⋯O1ii	0.84 (2)	1.86 (2)	2.692 (3)	172 (4)
O5—H5A⋯O8	0.82 (2)	1.94 (2)	2.752 (3)	169 (4)
O5—H5B⋯O7	0.83 (2)	1.84 (2)	2.670 (3)	171 (4)
O6—H6A⋯O7	0.82 (2)	1.95 (2)	2.773 (4)	178 (4)
O6—H6B⋯O10	0.84 (2)	1.91 (3)	2.747 (4)	177 (6)
O7—H7A⋯O2iii	0.84 (2)	1.84 (2)	2.674 (3)	170 (4)
O7—H7B⋯O9iv	0.84 (2)	1.88 (2)	2.715 (4)	171 (4)
O8—H8A⋯N3v	0.82 (2)	2.16 (2)	2.943 (3)	160 (4)
O8—H8B⋯O2vi	0.85 (2)	1.92 (2)	2.763 (3)	175 (4)
O9—H9A⋯O1ii	0.84 (2)	1.93 (2)	2.751 (3)	169 (4)
O9—H9B⋯O8	0.85 (2)	1.93 (2)	2.757 (3)	164 (4)

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