catena-Poly[[bis[quinazolin-4(3H)-one-κN]cadmium(II)]-di-μ-chlorido].

The asymmetric unit of the title compound, [CdCl(2)(C(8)H(6)N(2)O)(2)](n), consists of one mol-ecule of the 3H-quinazolin-4-one ligand, one Cd(2+) cation, which is located on a twofold axis, and one chlorido ligand in a general position. The latter bridges metal cations, forming a one-dimensional polymer along the b axis. The Cd⋯Cd distance along the chain is 3.7309 (7) Å. The octa-hedral coordination around the metal is completed by two ligands in a trans axial geometry which coordinate through the N atom in 1 position. Moderately strong classical N-H⋯O hydrogen bonds around crystallographic inversion centers cross-link adjacent polymeric chains.

Related literature

The crystal structure of 3H-pyrimidin-4-one was reported by Vaillancourt et al. (1998 ▶). For related Cd(II) coordination polymers, see: Hu & Englert (2002 ▶); Hu et al. (2003 ▶); Englert & Schiffers (2006a ▶,b ▶); Cao et al. (2008 ▶). For a general review of halide-bridged chain polymers, see: Englert (2010 ▶).

Experimental

Crystal data

[CdCl2(C8H6N2O)2]

M = 475.60

Monoclinic,

a = 28.839 (6) Å

b = 3.7309 (7) Å

c = 17.846 (4) Å

β = 123.26 (3)°

V = 1605.6 (8) Å3

Z = 4

Mo Kα radiation

μ = 1.71 mm−1

T = 130 K

0.80 × 0.03 × 0.02 mm

Data collection

Bruker SMART APEX diffractometer

Absorption correction: multi-scan (MULABS; Blessing, 1995 ▶) T min = 0.936, T max = 0.958

10107 measured reflections

1983 independent reflections

1831 reflections with I > 2σ(I)

R int = 0.081

Refinement

R[F 2 > 2σ(F 2)] = 0.043

wR(F 2) = 0.102

S = 1.16

1983 reflections

118 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.91 e Å−3

Δρmin = −2.47 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT-Plus (Bruker, 1999 ▶); data reduction: SAINT-Plus; 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: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810041590/gk2309sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810041590/gk2309Isup2.hkl

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

[CdCl2(C8H6N2O)2]	F(000) = 936
Mr = 475.60	Dx = 1.967 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 8356 reflections
a = 28.839 (6) Å	θ = 2.3–28.4°
b = 3.7309 (7) Å	µ = 1.71 mm−1
c = 17.846 (4) Å	T = 130 K
β = 123.26 (3)°	Needle, colourless
V = 1605.6 (8) Å3	0.80 × 0.03 × 0.02 mm
Z = 4

Bruker SMART APEX diffractometer	1983 independent reflections
Radiation source: fine-focus sealed tube	1831 reflections with I > 2σ(I)
graphite	Rint = 0.081
ω scans	θmax = 28.4°, θmin = 2.3°
Absorption correction: multi-scan (MULABS; Blessing, 1995)	h = −38→38
Tmin = 0.936, Tmax = 0.958	k = −4→4
10107 measured reflections	l = −23→23

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102	H atoms treated by a mixture of independent and constrained refinement
S = 1.16	w = 1/[σ2(Fo2) + (0.045P)2] where P = (Fo2 + 2Fc2)/3
1983 reflections	(Δ/σ)max < 0.001
118 parameters	Δρmax = 0.91 e Å−3
0 restraints	Δρmin = −2.47 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
Cd1	0.0000	0.41717 (11)	0.2500	0.02822 (14)
Cl1	0.03110 (4)	0.9258 (3)	0.36946 (6)	0.0345 (2)
O1	0.25065 (13)	0.8403 (9)	0.4033 (2)	0.0456 (8)
N1	0.09451 (14)	0.4438 (9)	0.2882 (2)	0.0345 (7)
C2	0.12966 (17)	0.4725 (11)	0.3729 (3)	0.0348 (9)
H2	0.1180	0.4045	0.4102	0.042*
N3	0.18220 (15)	0.5931 (11)	0.4126 (3)	0.0389 (8)
C4	0.20342 (17)	0.7146 (12)	0.3647 (3)	0.0371 (9)
C4A	0.16615 (17)	0.6802 (11)	0.2686 (3)	0.0341 (9)
C5	0.18303 (17)	0.7898 (12)	0.2120 (3)	0.0373 (9)
H5	0.2179	0.8906	0.2359	0.045*
C6	0.14774 (18)	0.7473 (13)	0.1212 (3)	0.0410 (9)
H6	0.1587	0.8181	0.0831	0.049*
C7	0.09534 (19)	0.5976 (13)	0.0859 (3)	0.0406 (9)
H7	0.0718	0.5669	0.0243	0.049*
C8	0.07797 (18)	0.4957 (10)	0.1400 (3)	0.0343 (9)
H8	0.0428	0.3983	0.1151	0.041*
C8A	0.11298 (17)	0.5373 (11)	0.2328 (3)	0.0333 (8)
H3	0.206 (2)	0.609 (13)	0.470 (3)	0.040 (13)*

	U11	U22	U33	U12	U13	U23
Cd1	0.0258 (2)	0.0272 (2)	0.0302 (2)	0.000	0.01445 (17)	0.000
Cl1	0.0353 (5)	0.0325 (5)	0.0343 (5)	0.0002 (4)	0.0182 (4)	0.0008 (4)
O1	0.0363 (16)	0.055 (2)	0.0443 (17)	−0.0100 (14)	0.0211 (14)	−0.0023 (15)
N1	0.0304 (16)	0.0340 (18)	0.0388 (18)	−0.0007 (14)	0.0188 (15)	−0.0008 (15)
C2	0.0326 (19)	0.033 (2)	0.040 (2)	−0.0001 (16)	0.0205 (18)	0.0015 (17)
N3	0.0307 (17)	0.047 (2)	0.0354 (19)	−0.0019 (16)	0.0158 (16)	0.0004 (17)
C4	0.033 (2)	0.035 (2)	0.041 (2)	−0.0013 (17)	0.0192 (18)	−0.0019 (18)
C4A	0.0321 (19)	0.030 (2)	0.040 (2)	−0.0001 (16)	0.0194 (18)	0.0002 (16)
C5	0.033 (2)	0.033 (2)	0.049 (2)	0.0009 (17)	0.0244 (19)	0.0025 (18)
C6	0.044 (2)	0.040 (2)	0.047 (2)	0.003 (2)	0.030 (2)	0.001 (2)
C7	0.042 (2)	0.042 (2)	0.039 (2)	0.004 (2)	0.0231 (19)	−0.0009 (19)
C8	0.034 (2)	0.0256 (19)	0.042 (2)	0.0015 (15)	0.0196 (18)	−0.0011 (15)
C8A	0.0332 (19)	0.0272 (19)	0.041 (2)	0.0031 (16)	0.0217 (18)	0.0010 (16)

Cd1—N1	2.422 (3)	N3—H3	0.87 (5)
Cd1—N1i	2.422 (3)	C4—C4A	1.445 (6)
Cd1—Cl1ii	2.5714 (11)	C4A—C5	1.402 (6)
Cd1—Cl1iii	2.5714 (11)	C4A—C8A	1.403 (6)
Cd1—Cl1	2.6180 (11)	C5—C6	1.370 (6)
Cd1—Cl1i	2.6180 (11)	C5—H5	0.9300
Cl1—Cd1iv	2.5714 (11)	C6—C7	1.396 (6)
O1—C4	1.233 (5)	C6—H6	0.9300
N1—C2	1.283 (6)	C7—C8	1.363 (6)
N1—C8A	1.400 (5)	C7—H7	0.9300
C2—N3	1.350 (5)	C8—C8A	1.397 (6)
C2—H2	0.9300	C8—H8	0.9300
N3—C4	1.373 (6)
N1—Cd1—N1i	175.31 (17)	C2—N3—H3	124 (3)
N1—Cd1—Cl1ii	95.13 (9)	C4—N3—H3	113 (3)
N1i—Cd1—Cl1ii	88.22 (9)	O1—C4—N3	120.7 (4)
N1—Cd1—Cl1iii	88.22 (9)	O1—C4—C4A	124.8 (4)
N1i—Cd1—Cl1iii	95.13 (9)	N3—C4—C4A	114.4 (4)
Cl1ii—Cd1—Cl1iii	89.06 (5)	C5—C4A—C8A	120.5 (4)
N1—Cd1—Cl1	84.90 (9)	C5—C4A—C4	120.2 (4)
N1i—Cd1—Cl1	91.69 (9)	C8A—C4A—C4	119.4 (4)
Cl1ii—Cd1—Cl1	179.01 (3)	C6—C5—C4A	119.5 (4)
Cl1iii—Cd1—Cl1	91.93 (4)	C6—C5—H5	120.2
N1—Cd1—Cl1i	91.69 (9)	C4A—C5—H5	120.2
N1i—Cd1—Cl1i	84.90 (9)	C5—C6—C7	119.8 (4)
Cl1ii—Cd1—Cl1i	91.93 (4)	C5—C6—H6	120.1
Cl1iii—Cd1—Cl1i	179.01 (3)	C7—C6—H6	120.1
Cl1—Cd1—Cl1i	87.08 (5)	C8—C7—C6	121.3 (4)
Cd1iv—Cl1—Cd1	91.93 (4)	C8—C7—H7	119.3
C2—N1—C8A	116.8 (4)	C6—C7—H7	119.3
C2—N1—Cd1	112.0 (3)	C7—C8—C8A	120.1 (4)
C8A—N1—Cd1	128.1 (3)	C7—C8—H8	120.0
N1—C2—N3	125.5 (4)	C8A—C8—H8	120.0
N1—C2—H2	117.3	C8—C8A—N1	120.1 (4)
N3—C2—H2	117.3	C8—C8A—C4A	118.8 (4)
C2—N3—C4	122.6 (4)	N1—C8A—C4A	121.1 (4)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O1v	0.87 (5)	1.90 (4)	2.762 (5)	172 (6)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3⋯O1i	0.87 (5)	1.90 (4)	2.762 (5)	172 (6)

Symmetry code: (i) .