Di­chloro­bis­(pyridinium-2-thiol­ato)­cadmium(II)

In the title compound, [CdCl₂(C₅H₅NS)₂], the Cd^II atom (site symmetry 2) is coordinated by the S atoms of two zwitterionic pyridine-2-thione ligands and two Cl atoms in distorted tetrahedral geometry [Cd—S = 2.5068 (8) Å and Cd—Cl = 2.4684 (8) Å]. The mol­ecules are linked via N—H...Cl, C—H...Cl and C—H...S interactions into an extended network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.018
• wR factor = 0.041
• Data-to-parameter ratio = 20.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  CL      ..       2.87 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.04
           From the CIF: _reflns_number_total               1579
           Count of symmetry unique reflns          850
           Completeness (_total/calc)            185.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       729
           Fraction of Friedel pairs measured     0.858
           Are heavy atom types Z>Si present          yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Dichlorobis(pyridinium-2-thiolato)cadmium(II)

Crystal data

[CdCl2(C5H5NS)2]	F(000) = 1584
Mr = 405.62	Dx = 1.873 Mg m^−3
Orthorhombic, Fdd2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: F 2 -2d	Cell parameters from 2850 reflections
a = 12.837 (3) Å	θ = 1.9–27.0°
b = 27.526 (6) Å	µ = 2.16 mm^−1
c = 8.140 (2) Å	T = 293 K
V = 2876.3 (12) Å^3	Rod, light yellow
Z = 8	0.15 × 0.07 × 0.06 mm

Data collection

Bruker SMART CCD area-detector diffractometer	1579 independent reflections
Radiation source: fine-focus sealed tube	1520 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
ω scans	θmax = 27.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −13→16
Tmin = 0.834, Tmax = 0.879	k = −34→27
4192 measured reflections	l = −10→10

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.018	H-atom parameters constrained
wR(F^2) = 0.041	w = 1/[σ^2(Fo^2) + (0.0224P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.029
1579 reflections	Δρmax = 0.30 e Å^−3
78 parameters	Δρmin = −0.30 e Å^−3
1 restraint	Absolute structure: Flack (1983), 729 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.04 (2)

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
Cd	0.2500	0.2500	0.53742 (4)	0.04074 (8)
S	0.17690 (5)	0.32170 (3)	0.68829 (10)	0.05179 (18)
Cl	0.40241 (5)	0.27564 (2)	0.37412 (9)	0.05074 (16)
N	0.29346 (18)	0.39272 (8)	0.8027 (3)	0.0427 (5)
H0A	0.2479	0.4105	0.7540	0.051*
C1	0.4375 (2)	0.33858 (13)	0.9549 (4)	0.0593 (8)
H1A	0.4876	0.3196	1.0069	0.071*
C2	0.4437 (2)	0.38833 (14)	0.9646 (4)	0.0627 (9)
H2A	0.4969	0.4032	1.0236	0.075*
C3	0.3709 (3)	0.41508 (11)	0.8864 (4)	0.0578 (8)
H3A	0.3740	0.4488	0.8899	0.069*
C4	0.28371 (19)	0.34418 (9)	0.7915 (4)	0.0375 (5)
C5	0.3593 (2)	0.31667 (10)	0.8702 (4)	0.0486 (6)
H5A	0.3563	0.2829	0.8650	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd	0.04312 (13)	0.03507 (12)	0.04404 (12)	−0.00578 (13)	0.000	0.000
S	0.0375 (3)	0.0533 (4)	0.0646 (4)	0.0073 (3)	−0.0152 (3)	−0.0191 (3)
Cl	0.0496 (4)	0.0413 (3)	0.0613 (4)	−0.0102 (3)	0.0109 (3)	−0.0007 (3)
N	0.0506 (12)	0.0357 (11)	0.0416 (12)	0.0036 (9)	0.0017 (12)	−0.0048 (11)
C1	0.0473 (17)	0.075 (2)	0.0554 (18)	0.0097 (15)	−0.0139 (16)	−0.0099 (17)
C2	0.0457 (17)	0.086 (3)	0.0566 (19)	−0.0132 (16)	−0.0072 (15)	−0.0235 (18)
C3	0.065 (2)	0.0493 (16)	0.0593 (19)	−0.0159 (15)	0.0104 (18)	−0.0196 (15)
C4	0.0343 (11)	0.0416 (13)	0.0366 (12)	0.0014 (10)	0.0014 (11)	−0.0041 (12)
C5	0.0458 (15)	0.0441 (14)	0.0559 (16)	0.0043 (12)	−0.0117 (13)	−0.0016 (13)

Geometric parameters (Å, º)

Cd—S	2.5068 (8)	C1—C5	1.359 (4)
Cd—Cl	2.4684 (8)	C1—C2	1.374 (5)
Cd—S^i	2.5068 (8)	C1—H1A	0.9300
Cd—Cl^i	2.4684 (8)	C2—C3	1.349 (5)
S—C4	1.723 (3)	C2—H2A	0.9300
N—C4	1.345 (3)	C3—H3A	0.9300
N—C3	1.353 (4)	C4—C5	1.387 (4)
N—H0A	0.8600	C5—H5A	0.9300
S^i—Cd—S	121.33 (4)	C3—C2—C1	118.5 (3)
Cl^i—Cd—Cl	114.83 (4)	C3—C2—H2A	120.8
Cl^i—Cd—S^i	109.60 (3)	C1—C2—H2A	120.8
Cl—Cd—S^i	101.08 (3)	C2—C3—N	119.9 (3)
Cl^i—Cd—S	101.08 (3)	C2—C3—H3A	120.1
Cl—Cd—S	109.60 (3)	N—C3—H3A	120.1
C4—S—Cd	102.92 (9)	N—C4—C5	116.5 (3)
C4—N—C3	123.7 (3)	N—C4—S	117.6 (2)
C4—N—H0A	118.2	C5—C4—S	125.8 (2)
C3—N—H0A	118.2	C1—C5—C4	120.6 (3)
C5—C1—C2	121.0 (3)	C1—C5—H5A	119.7
C5—C1—H1A	119.5	C4—C5—H5A	119.7
C2—C1—H1A	119.5

Symmetry code: (i) −x+1/2, −y+1/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1A···S^ii	0.93	2.84	3.643 (3)	145
C3—H3A···Cl^iii	0.93	2.87	3.619 (3)	139
N—H0A···Cl^iv	0.86	2.39	3.231 (2)	167

Symmetry codes: (ii) x+1/2, y, z+1/2; (iii) −x+3/4, y+1/4, z+3/4; (iv) x−1/4, −y+3/4, z+1/4.