Diaqua-dichloridobis[quinazolin-4(1H)-one-κN(3)]nickel(II).

In the title complex, [NiCl(2)(C(8)H(6)N(2)O)(2)(H(2)O)(2)], the Ni(II) ion is located on an inversion center and is six-coordinated by two N atoms of 1H-quinazolin-4-one ligands, two chloride ions and two water mol-ecules. The water mol-ecules are involved in intra- and inter-molecular O-H⋯O and O-H⋯Cl hydrogen bonding. Inter-molecular N-H⋯O and N-H⋯Cl hydrogen bonds are formed between ligands. In addition, weak π-π inter-actions are observed between the benzene rings of the ligands [centroid-centroid distance = 3.580 (3) Å]. The inter-molecular hydrogen bonds and π-π inter-actions lead to the formation of a three-dimensional supra-molecular network.

Related literature

For a Cd(II) coordination polymer with n class="Chemical">quinazolin-4(3H)-one, see: Turgunov & Englert (2010 ▶) and for a Cu(II) coordination compound with quinazolin-4(1H)-one, see: Turgunov et al. (2010 ▶).

Experimental

Crystal data

[NiCl2(C8H6N2O)2(H2O)2]

M = 457.94

Monoclinic,

a = 6.7800 (5) Å

b = 18.741 (2) Å

c = 6.6106 (5) Å

β = 93.782 (8)°

V = 838.14 (13) Å3

Z = 2

Cu Kα radiation

μ = 4.92 mm−1

T = 295 K

0.16 × 0.16 × 0.04 mm

Data collection

Oxford Diffraction Xcalibur Ruby diffractometer

Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009 ▶) T min = 0.621, T max = 1.000

3040 measured reflections

1686 independent reflections

1046 reflections with I > 2σ(I)

R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.052

wR(F 2) = 0.139

S = 0.94

1686 reflections

132 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.75 e Å−3

Δρmin = −0.51 e Å−3

Data collection: CrysAlis PRO (Oxford Diffraction, 2009 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812019381/hg5221sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812019381/hg5221Isup2.hkl

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

[NiCl2(C8H6N2O)2(H2O)2]	F(000) = 468
Mr = 457.94	Dx = 1.815 Mg m−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54184 Å
Hall symbol: -P 2ybc	Cell parameters from 792 reflections
a = 6.7800 (5) Å	θ = 4.7–75.6°
b = 18.741 (2) Å	µ = 4.92 mm−1
c = 6.6106 (5) Å	T = 295 K
β = 93.782 (8)°	Rhombic plates, colourless
V = 838.14 (13) Å3	0.16 × 0.16 × 0.04 mm
Z = 2

Oxford Diffraction Xcalibur Ruby diffractometer	1686 independent reflections
Radiation source: Enhance (Cu) X-ray Source	1046 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.047
Detector resolution: 10.2576 pixels mm-1	θmax = 75.9°, θmin = 4.7°
ω scans	h = −8→7
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)	k = −23→13
Tmin = 0.621, Tmax = 1.000	l = −8→8
3040 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)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.139	H atoms treated by a mixture of independent and constrained refinement
S = 0.94	w = 1/[σ2(Fo2) + (0.0729P)2] where P = (Fo2 + 2Fc2)/3
1686 reflections	(Δ/σ)max < 0.001
132 parameters	Δρmax = 0.75 e Å−3
2 restraints	Δρmin = −0.51 e Å−3

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Ni1	0.5000	0.5000	0.0000	0.0271 (3)
Cl1	0.30215 (17)	0.45677 (7)	0.27085 (17)	0.0340 (3)
O1	0.6109 (5)	0.66887 (19)	0.0800 (5)	0.0340 (8)
N1	0.0343 (5)	0.6502 (2)	−0.0692 (6)	0.0301 (9)
H1A	−0.0903	0.6434	−0.0945	0.036*
C2	0.1533 (6)	0.5947 (3)	−0.0494 (6)	0.0285 (10)
H2A	0.0971	0.5498	−0.0684	0.034*
N3	0.3448 (5)	0.5977 (2)	−0.0048 (5)	0.0272 (9)
C4	0.4314 (7)	0.6634 (3)	0.0282 (7)	0.0272 (10)
C4A	0.3084 (7)	0.7271 (3)	−0.0011 (7)	0.0268 (10)
C5	0.3861 (7)	0.7962 (3)	0.0203 (7)	0.0299 (10)
H5A	0.5200	0.8025	0.0561	0.036*
C6	0.2672 (8)	0.8542 (3)	−0.0110 (7)	0.0348 (12)
H6A	0.3205	0.8999	0.0004	0.042*
C7	0.0666 (8)	0.8454 (3)	−0.0599 (7)	0.0368 (12)
H7A	−0.0131	0.8855	−0.0793	0.044*
C8	−0.0178 (8)	0.7785 (3)	−0.0805 (8)	0.0357 (12)
H8A	−0.1525	0.7732	−0.1134	0.043*
C8A	0.1054 (7)	0.7188 (3)	−0.0504 (7)	0.0283 (10)
O1W	0.2955 (5)	0.4596 (2)	−0.2198 (5)	0.0303 (7)
H1W	0.328 (10)	0.463 (4)	−0.342 (4)	0.08 (2)*
H2W	0.282 (18)	0.4160 (17)	−0.189 (17)	0.20 (6)*

	U11	U22	U33	U12	U13	U23
Ni1	0.0258 (5)	0.0247 (6)	0.0301 (6)	−0.0004 (5)	−0.0038 (4)	−0.0003 (5)
Cl1	0.0330 (6)	0.0362 (7)	0.0327 (6)	−0.0058 (5)	0.0008 (4)	0.0007 (5)
O1	0.0234 (15)	0.029 (2)	0.049 (2)	−0.0023 (15)	−0.0044 (14)	−0.0022 (17)
N1	0.0206 (17)	0.035 (2)	0.034 (2)	−0.0025 (17)	−0.0034 (15)	0.0038 (19)
C2	0.029 (2)	0.031 (3)	0.026 (2)	0.001 (2)	0.0016 (18)	0.002 (2)
N3	0.0273 (19)	0.023 (2)	0.031 (2)	−0.0022 (17)	0.0002 (15)	0.0001 (17)
C4	0.031 (2)	0.025 (3)	0.025 (2)	0.001 (2)	0.0043 (18)	0.000 (2)
C4A	0.028 (2)	0.026 (3)	0.026 (2)	0.002 (2)	0.0020 (18)	0.002 (2)
C5	0.036 (2)	0.026 (3)	0.027 (2)	−0.001 (2)	−0.0003 (19)	0.002 (2)
C6	0.048 (3)	0.028 (3)	0.029 (2)	0.001 (2)	0.000 (2)	0.000 (2)
C7	0.050 (3)	0.032 (3)	0.029 (2)	0.017 (3)	0.002 (2)	0.003 (2)
C8	0.032 (2)	0.040 (3)	0.034 (3)	0.011 (2)	−0.002 (2)	0.001 (2)
C8A	0.029 (2)	0.029 (3)	0.027 (2)	0.005 (2)	0.0014 (18)	0.002 (2)
O1W	0.0299 (16)	0.031 (2)	0.0292 (17)	−0.0041 (16)	−0.0033 (13)	−0.0022 (17)

Ni1—O1W	2.084 (3)	C4—C4A	1.462 (7)
Ni1—O1Wi	2.084 (3)	C4A—C8A	1.402 (6)
Ni1—N3i	2.112 (4)	C4A—C5	1.403 (7)
Ni1—N3	2.112 (4)	C5—C6	1.362 (7)
Ni1—Cl1	2.4451 (12)	C5—H5A	0.9300
Ni1—Cl1i	2.4451 (12)	C6—C7	1.387 (7)
O1—C4	1.246 (5)	C6—H6A	0.9300
N1—C2	1.317 (6)	C7—C8	1.381 (8)
N1—C8A	1.375 (6)	C7—H7A	0.9300
N1—H1A	0.8600	C8—C8A	1.402 (7)
C2—N3	1.314 (5)	C8—H8A	0.9300
C2—H2A	0.9300	O1W—H1W	0.85 (4)
N3—C4	1.374 (6)	O1W—H2W	0.85 (5)
O1W—Ni1—O1Wi	180.0 (2)	O1—C4—N3	121.1 (5)
O1W—Ni1—N3i	90.21 (15)	O1—C4—C4A	120.5 (5)
O1Wi—Ni1—N3i	89.79 (15)	N3—C4—C4A	118.4 (4)
O1W—Ni1—N3	89.79 (15)	C8A—C4A—C5	118.8 (5)
O1Wi—Ni1—N3	90.21 (15)	C8A—C4A—C4	119.0 (5)
N3i—Ni1—N3	180.0 (2)	C5—C4A—C4	122.2 (4)
O1W—Ni1—Cl1	91.05 (11)	C6—C5—C4A	120.5 (5)
O1Wi—Ni1—Cl1	88.95 (11)	C6—C5—H5A	119.8
N3i—Ni1—Cl1	89.91 (11)	C4A—C5—H5A	119.8
N3—Ni1—Cl1	90.09 (11)	C5—C6—C7	120.1 (5)
O1W—Ni1—Cl1i	88.95 (11)	C5—C6—H6A	119.9
O1Wi—Ni1—Cl1i	91.05 (11)	C7—C6—H6A	119.9
N3i—Ni1—Cl1i	90.09 (11)	C8—C7—C6	121.6 (5)
N3—Ni1—Cl1i	89.91 (11)	C8—C7—H7A	119.2
Cl1—Ni1—Cl1i	180.00 (6)	C6—C7—H7A	119.2
C2—N1—C8A	121.4 (4)	C7—C8—C8A	118.1 (5)
C2—N1—H1A	119.3	C7—C8—H8A	120.9
C8A—N1—H1A	119.3	C8A—C8—H8A	120.9
N3—C2—N1	125.3 (5)	N1—C8A—C8	122.1 (5)
N3—C2—H2A	117.3	N1—C8A—C4A	117.2 (4)
N1—C2—H2A	117.3	C8—C8A—C4A	120.8 (5)
C2—N3—C4	118.7 (4)	Ni1—O1W—H1W	115 (5)
C2—N3—Ni1	116.8 (3)	Ni1—O1W—H2W	105 (8)
C4—N3—Ni1	124.5 (3)	H1W—O1W—H2W	110 (8)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···Cl1ii	0.85 (4)	2.56 (3)	3.371 (4)	160 (6)
O1W—H2W···O1i	0.85 (5)	1.87 (6)	2.641 (5)	150 (11)
N1—H1A···O1iii	0.86	2.44	3.116 (5)	136
N1—H1A···Cl1iv	0.86	2.59	3.256 (4)	135
C2—H2A···O1W	0.93	2.42	2.958 (6)	117

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯Cl1i	0.85 (4)	2.56 (3)	3.371 (4)	160 (6)
O1W—H2W⋯O1ii	0.85 (5)	1.87 (6)	2.641 (5)	150 (11)
N1—H1A⋯O1iii	0.86	2.44	3.116 (5)	136
N1—H1A⋯Cl1iv	0.86	2.59	3.256 (4)	135
C2—H2A⋯O1W	0.93	2.42	2.958 (6)	117

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