catena-Poly[cadmium(II)-di-μ-chloro-μ-4-1H-pyridone-κO:κO]

The crystal structure of the title compound, [CdCl₂(C₅H₅NO)]_n, is reported. The asymmetric unit consits of one-half of a pyridone ligand which is located on a twofold axis, one cadmium cation which occupies a centre of inversion and one chloro ligand in a general position. This one-dimensional polymer represents a rare example of a structure with an oxygen-bonded bridging 4-pyridone ligand.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.021
• wR factor = 0.064
• Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT128_ALERT_4_C Non-standard setting of Space group C2/c    ....    I2/a
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick,1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

catena-Poly[cadmium(II)-di-µ-chloro-µ-4–1H-pyridone-κO:κO]

Crystal data

[CdCl2(C5H5NO)]	F(000) = 528
Mr = 278.42	Dx = 2.397 Mg m^−3
Monoclinic, I2/a	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2ya	Cell parameters from 3571 reflections
a = 7.510 (2) Å	θ = 2.6–28.4°
b = 15.531 (4) Å	µ = 3.45 mm^−1
c = 6.6809 (18) Å	T = 293 K
β = 98.057 (5)°	Platelet, colourless
V = 771.6 (4) Å^3	0.47 × 0.40 × 0.07 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	967 independent reflections
Radiation source: fine-focus sealed tube	916 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 28.4°, θmin = 2.6°
Absorption correction: analytical (SHELXTL; Sheldrick, 1998)	h = −10→10
Tmin = 0.23, Tmax = 0.79	k = −20→20
5114 measured reflections	l = −8→8

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.064	H-atom parameters constrained
S = 1.40	w = 1/[σ^2(Fo^2) + (0.0333P)^2] where P = (Fo^2 + 2Fc^2)/3
967 reflections	(Δ/σ)max < 0.001
49 parameters	Δρmax = 0.47 e Å^−3
0 restraints	Δρmin = −0.57 e Å^−3

Special details

Geometry. All e.s.d.'s (exept 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.2500	0.2500	0.2500	0.02648 (12)
Cl1	0.48865 (7)	0.18976 (4)	0.03332 (7)	0.03616 (16)
O1	0.2500	0.35508 (12)	0.0000	0.0331 (5)
C1	0.2500	0.43789 (17)	0.0000	0.0240 (5)
C2	0.2052 (3)	0.48602 (13)	0.1662 (3)	0.0296 (4)
H2	0.1759	0.4576	0.2796	0.036*
C3	0.2050 (3)	0.57304 (15)	0.1606 (4)	0.0381 (5)
H3	0.1731	0.6039	0.2695	0.046*
N1	0.2500	0.61554 (17)	0.0000	0.0442 (7)
H1	0.2500	0.6709	0.0000	0.053*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03777 (18)	0.02897 (17)	0.01365 (16)	−0.00077 (6)	0.00696 (11)	0.00060 (5)
Cl1	0.0390 (3)	0.0477 (3)	0.0228 (3)	0.0152 (2)	0.00824 (19)	0.0041 (2)
O1	0.0607 (13)	0.0204 (10)	0.0195 (9)	0.000	0.0107 (9)	0.000
C1	0.0254 (11)	0.0247 (13)	0.0219 (13)	0.000	0.0034 (9)	0.000
C2	0.0342 (10)	0.0302 (10)	0.0255 (10)	−0.0022 (8)	0.0081 (8)	−0.0036 (8)
C3	0.0416 (11)	0.0329 (11)	0.0399 (13)	0.0022 (9)	0.0055 (9)	−0.0134 (9)
N1	0.0562 (17)	0.0210 (12)	0.0540 (18)	0.000	0.0030 (13)	0.000

Geometric parameters (Å, º)

Cd1—O1^i	2.3351 (14)	O1—Cd1^ii	2.3351 (14)
Cd1—O1	2.3351 (14)	C1—C2	1.417 (2)
Cd1—Cl1^ii	2.5922 (9)	C1—C2^ii	1.417 (2)
Cd1—Cl1^iii	2.5922 (9)	C2—C3	1.352 (3)
Cd1—Cl1^i	2.6287 (8)	C2—H2	0.9300
Cd1—Cl1	2.6288 (8)	C3—N1	1.343 (3)
Cd1—Cd1^ii	3.3404 (10)	C3—H3	0.9300
Cd1—Cd1^iv	3.3405 (10)	N1—C3^ii	1.343 (3)
O1—C1	1.286 (3)	N1—H1	0.8600
O1^i—Cd1—O1	180.0	O1—Cd1—Cd1^iv	135.66 (4)
O1^i—Cd1—Cl1^ii	101.58 (3)	Cl1^ii—Cd1—Cd1^iv	129.30 (2)
O1—Cd1—Cl1^ii	78.42 (3)	Cl1^iii—Cd1—Cd1^iv	50.705 (19)
O1^i—Cd1—Cl1^iii	78.42 (3)	Cl1^i—Cd1—Cd1^iv	49.741 (19)
O1—Cd1—Cl1^iii	101.58 (3)	Cl1—Cd1—Cd1^iv	130.259 (19)
Cl1^ii—Cd1—Cl1^iii	180.0	Cd1^ii—Cl1—Cd1	79.55 (3)
O1^i—Cd1—Cl1^i	77.67 (3)	C1—O1—Cd1^ii	134.33 (4)
O1—Cd1—Cl1^i	102.33 (3)	C1—O1—Cd1	134.34 (4)
Cl1^ii—Cd1—Cl1^i	94.33 (3)	Cd1^ii—O1—Cd1	91.33 (7)
Cl1^iii—Cd1—Cl1^i	85.67 (3)	O1—C1—C2	121.83 (12)
O1^i—Cd1—Cl1	102.33 (3)	O1—C1—C2^ii	121.83 (12)
O1—Cd1—Cl1	77.67 (3)	C2—C1—C2^ii	116.3 (2)
Cl1^ii—Cd1—Cl1	85.67 (3)	C3—C2—C1	120.3 (2)
Cl1^iii—Cd1—Cl1	94.33 (3)	C3—C2—H2	119.8
Cl1^i—Cd1—Cl1	180.0	C1—C2—H2	119.8
O1^i—Cd1—Cd1^ii	135.67 (4)	N1—C3—C2	120.9 (2)
O1—Cd1—Cd1^ii	44.33 (4)	N1—C3—H3	119.5
Cl1^ii—Cd1—Cd1^ii	50.71 (2)	C2—C3—H3	119.5
Cl1^iii—Cd1—Cd1^ii	129.295 (19)	C3—N1—C3^ii	121.1 (3)
Cl1^i—Cd1—Cd1^ii	130.258 (19)	C3—N1—H1	119.4
Cl1—Cd1—Cd1^ii	49.742 (19)	C3^ii—N1—H1	119.4
O1^i—Cd1—Cd1^iv	44.34 (4)

Symmetry codes: (i) −x+1/2, −y+1/2, −z+1/2; (ii) −x+1/2, y, −z; (iii) x, −y+1/2, z+1/2; (iv) −x+1/2, y, −z+1.