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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805042595/nc6058sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805042595/nc6058Isup2.hkl
Contains datablock I

CCDC reference: 298502

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

Computing details top

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] top
Crystal data top
[CdCl2(C5H5NO)]F(000) = 528
Mr = 278.42Dx = 2.397 Mg m3
Monoclinic, I2/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2yaCell parameters from 3571 reflections
a = 7.510 (2) Åθ = 2.6–28.4°
b = 15.531 (4) ŵ = 3.45 mm1
c = 6.6809 (18) ÅT = 293 K
β = 98.057 (5)°Platelet, colourless
V = 771.6 (4) Å30.47 × 0.40 × 0.07 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
967 independent reflections
Radiation source: fine-focus sealed tube916 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
ω scansθmax = 28.4°, θmin = 2.6°
Absorption correction: analytical
(SHELXTL; Sheldrick, 1998)
h = 1010
Tmin = 0.23, Tmax = 0.79k = 2020
5114 measured reflectionsl = 88
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.021Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H-atom parameters constrained
S = 1.40 w = 1/[σ2(Fo2) + (0.0333P)2]
where P = (Fo2 + 2Fc2)/3
967 reflections(Δ/σ)max < 0.001
49 parametersΔρmax = 0.47 e Å3
0 restraintsΔρmin = 0.57 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd10.25000.25000.25000.02648 (12)
Cl10.48865 (7)0.18976 (4)0.03332 (7)0.03616 (16)
O10.25000.35508 (12)0.00000.0331 (5)
C10.25000.43789 (17)0.00000.0240 (5)
C20.2052 (3)0.48602 (13)0.1662 (3)0.0296 (4)
H20.17590.45760.27960.036*
C30.2050 (3)0.57304 (15)0.1606 (4)0.0381 (5)
H30.17310.60390.26950.046*
N10.25000.61554 (17)0.00000.0442 (7)
H10.25000.67090.00000.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03777 (18)0.02897 (17)0.01365 (16)0.00077 (6)0.00696 (11)0.00060 (5)
Cl10.0390 (3)0.0477 (3)0.0228 (3)0.0152 (2)0.00824 (19)0.0041 (2)
O10.0607 (13)0.0204 (10)0.0195 (9)0.0000.0107 (9)0.000
C10.0254 (11)0.0247 (13)0.0219 (13)0.0000.0034 (9)0.000
C20.0342 (10)0.0302 (10)0.0255 (10)0.0022 (8)0.0081 (8)0.0036 (8)
C30.0416 (11)0.0329 (11)0.0399 (13)0.0022 (9)0.0055 (9)0.0134 (9)
N10.0562 (17)0.0210 (12)0.0540 (18)0.0000.0030 (13)0.000
Geometric parameters (Å, º) top
Cd1—O1i2.3351 (14)O1—Cd1ii2.3351 (14)
Cd1—O12.3351 (14)C1—C21.417 (2)
Cd1—Cl1ii2.5922 (9)C1—C2ii1.417 (2)
Cd1—Cl1iii2.5922 (9)C2—C31.352 (3)
Cd1—Cl1i2.6287 (8)C2—H20.9300
Cd1—Cl12.6288 (8)C3—N11.343 (3)
Cd1—Cd1ii3.3404 (10)C3—H30.9300
Cd1—Cd1iv3.3405 (10)N1—C3ii1.343 (3)
O1—C11.286 (3)N1—H10.8600
O1i—Cd1—O1180.0O1—Cd1—Cd1iv135.66 (4)
O1i—Cd1—Cl1ii101.58 (3)Cl1ii—Cd1—Cd1iv129.30 (2)
O1—Cd1—Cl1ii78.42 (3)Cl1iii—Cd1—Cd1iv50.705 (19)
O1i—Cd1—Cl1iii78.42 (3)Cl1i—Cd1—Cd1iv49.741 (19)
O1—Cd1—Cl1iii101.58 (3)Cl1—Cd1—Cd1iv130.259 (19)
Cl1ii—Cd1—Cl1iii180.0Cd1ii—Cl1—Cd179.55 (3)
O1i—Cd1—Cl1i77.67 (3)C1—O1—Cd1ii134.33 (4)
O1—Cd1—Cl1i102.33 (3)C1—O1—Cd1134.34 (4)
Cl1ii—Cd1—Cl1i94.33 (3)Cd1ii—O1—Cd191.33 (7)
Cl1iii—Cd1—Cl1i85.67 (3)O1—C1—C2121.83 (12)
O1i—Cd1—Cl1102.33 (3)O1—C1—C2ii121.83 (12)
O1—Cd1—Cl177.67 (3)C2—C1—C2ii116.3 (2)
Cl1ii—Cd1—Cl185.67 (3)C3—C2—C1120.3 (2)
Cl1iii—Cd1—Cl194.33 (3)C3—C2—H2119.8
Cl1i—Cd1—Cl1180.0C1—C2—H2119.8
O1i—Cd1—Cd1ii135.67 (4)N1—C3—C2120.9 (2)
O1—Cd1—Cd1ii44.33 (4)N1—C3—H3119.5
Cl1ii—Cd1—Cd1ii50.71 (2)C2—C3—H3119.5
Cl1iii—Cd1—Cd1ii129.295 (19)C3—N1—C3ii121.1 (3)
Cl1i—Cd1—Cd1ii130.258 (19)C3—N1—H1119.4
Cl1—Cd1—Cd1ii49.742 (19)C3ii—N1—H1119.4
O1i—Cd1—Cd1iv44.34 (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.
 

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