catena-Poly[cadmium(II)-di-μ-N-oxopyridine-2-thiol­ato]

In the title complex, [Cd(C₅H₄NOS)₂]_n, (I), the Cd atom is located on an inversion center and is coordinated by two S [Cd—S = 2.5225 (6) Å] and four O [Cd—O = 2.3931 (16) and 2.5543 (17) Å] atoms in a distorted octa­hedral geometry. Two N-oxopyridine-2-thiol­ate (PySO) ligands chelate the Cd atom to occupy four sites of the equatorial plane, while two O atoms from another two PySO ligands occupy the axial sites. PySO acts as a bridging chelating ligand (S-μ₂-O), connecting adjacent Cd atoms to form a polymeric chain.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.023
• wR factor = 0.060
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.07
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K

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

   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

catena-poly[bis(N-oxopyridine-2-thiolato)cadmium(II)]

Crystal data

[Cd(C5H4NOS)2]	F(000) = 356
Mr = 364.70	Dx = 2.204 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4354 reflections
a = 10.0858 (9) Å	θ = 2.2–27.0°
b = 3.8057 (4) Å	µ = 2.35 mm^−1
c = 14.5664 (13) Å	T = 293 K
β = 100.648 (2)°	Plate, light yellow
V = 549.48 (9) Å^3	0.35 × 0.17 × 0.03 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	1195 independent reflections
Radiation source: fine-focus sealed tube	1077 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
ω scans	θmax = 27.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −12→12
Tmin = 0.682, Tmax = 0.932	k = −4→4
5731 measured reflections	l = −18→18

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.060	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0416P)^2] where P = (Fo^2 + 2Fc^2)/3
1195 reflections	(Δ/σ)max = 0.039
79 parameters	Δρmax = 1.13 e Å^−3
0 restraints	Δρmin = −0.37 e Å^−3

Special details

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.

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

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.0000	0.0000	0.02679 (11)
S1	0.74905 (6)	−0.13548 (18)	0.03545 (4)	0.02786 (15)
O1	0.53113 (18)	−0.4725 (4)	−0.10234 (13)	0.0274 (4)
N1	0.6545 (2)	−0.4767 (4)	−0.12570 (15)	0.0225 (4)
C1	0.6641 (2)	−0.6343 (7)	−0.20834 (15)	0.0284 (5)
H1	0.5866	−0.7206	−0.2464	0.034*
C2	0.7853 (3)	−0.6671 (7)	−0.23603 (16)	0.0323 (5)
H2	0.7911	−0.7763	−0.2923	0.039*
C3	0.8996 (3)	−0.5352 (6)	−0.1791 (2)	0.0327 (6)
H3	0.9836	−0.5609	−0.1960	0.039*
C4	0.8884 (2)	−0.3655 (7)	−0.09730 (17)	0.0282 (5)
H4	0.9651	−0.2691	−0.0606	0.034*
C5	0.7636 (2)	−0.3350 (6)	−0.06810 (14)	0.0218 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02557 (16)	0.02624 (17)	0.03064 (16)	0.00503 (9)	0.01060 (10)	−0.00135 (9)
S1	0.0265 (3)	0.0291 (3)	0.0276 (3)	0.0027 (3)	0.0041 (2)	−0.0054 (3)
O1	0.0198 (9)	0.0319 (10)	0.0319 (9)	0.0004 (6)	0.0084 (7)	−0.0024 (6)
N1	0.0228 (10)	0.0211 (10)	0.0247 (10)	0.0024 (7)	0.0070 (8)	0.0024 (7)
C1	0.0343 (13)	0.0266 (12)	0.0235 (11)	0.0022 (11)	0.0035 (9)	−0.0005 (10)
C2	0.0455 (14)	0.0285 (14)	0.0255 (11)	0.0088 (11)	0.0139 (10)	0.0028 (10)
C3	0.0333 (14)	0.0325 (15)	0.0376 (14)	0.0050 (10)	0.0202 (11)	0.0079 (10)
C4	0.0259 (11)	0.0239 (12)	0.0362 (12)	0.0016 (10)	0.0091 (9)	0.0062 (10)
C5	0.0226 (11)	0.0182 (12)	0.0250 (10)	0.0019 (9)	0.0050 (8)	0.0041 (9)

Geometric parameters (Å, º)

Cd1—O1^i	2.3931 (16)	N1—C5	1.365 (3)
Cd1—O1	2.3931 (16)	C1—C2	1.362 (3)
Cd1—S1^i	2.5225 (6)	C1—H1	0.9300
Cd1—S1	2.5225 (6)	C2—C3	1.385 (4)
Cd1—O1^ii	2.5543 (17)	C2—H2	0.9300
Cd1—O1^iii	2.5543 (17)	C3—C4	1.378 (4)
S1—C5	1.719 (2)	C3—H3	0.9300
O1—N1	1.350 (3)	C4—C5	1.406 (3)
O1—Cd1^iv	2.5543 (17)	C4—H4	0.9300
N1—C1	1.364 (3)
O1^i—Cd1—O1	180.0	O1—N1—C1	116.5 (2)
O1^i—Cd1—S1^i	74.55 (5)	O1—N1—C5	121.07 (19)
O1—Cd1—S1^i	105.45 (5)	C1—N1—C5	122.4 (2)
O1^i—Cd1—S1	105.45 (5)	C2—C1—N1	121.0 (2)
O1—Cd1—S1	74.55 (5)	C2—C1—H1	119.5
S1^i—Cd1—S1	180.0	N1—C1—H1	119.5
O1^i—Cd1—O1^ii	79.48 (7)	C1—C2—C3	118.9 (2)
O1—Cd1—O1^ii	100.52 (7)	C1—C2—H2	120.5
S1^i—Cd1—O1^ii	86.85 (4)	C3—C2—H2	120.5
S1—Cd1—O1^ii	93.15 (4)	C4—C3—C2	119.7 (2)
O1^i—Cd1—O1^iii	100.52 (7)	C4—C3—H3	120.2
O1—Cd1—O1^iii	79.48 (7)	C2—C3—H3	120.2
S1^i—Cd1—O1^iii	93.15 (4)	C3—C4—C5	121.4 (2)
S1—Cd1—O1^iii	86.85 (4)	C3—C4—H4	119.3
O1^ii—Cd1—O1^iii	180.00 (7)	C5—C4—H4	119.3
C5—S1—Cd1	98.84 (7)	N1—C5—C4	116.5 (2)
N1—O1—Cd1	113.53 (12)	N1—C5—S1	121.62 (16)
N1—O1—Cd1^iv	110.87 (11)	C4—C5—S1	121.87 (17)
Cd1—O1—Cd1^iv	100.52 (7)

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