Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title compound, [CdCl2(C5H5NS)2], the CdII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804029071/hb6120sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804029071/hb6120Isup2.hkl
Contains datablock I

CCDC reference: 252050

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 top

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) top
Crystal data top
[CdCl2(C5H5NS)2]F(000) = 1584
Mr = 405.62Dx = 1.873 Mg m3
Orthorhombic, Fdd2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: F 2 -2dCell parameters from 2850 reflections
a = 12.837 (3) Åθ = 1.9–27.0°
b = 27.526 (6) ŵ = 2.16 mm1
c = 8.140 (2) ÅT = 293 K
V = 2876.3 (12) Å3Rod, light yellow
Z = 80.15 × 0.07 × 0.06 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
1579 independent reflections
Radiation source: fine-focus sealed tube1520 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 27.0°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 1316
Tmin = 0.834, Tmax = 0.879k = 3427
4192 measured reflectionsl = 1010
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.018H-atom parameters constrained
wR(F2) = 0.041 w = 1/[σ2(Fo2) + (0.0224P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.029
1579 reflectionsΔρmax = 0.30 e Å3
78 parametersΔρmin = 0.30 e Å3
1 restraintAbsolute structure: Flack (1983), 729 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.04 (2)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd0.25000.25000.53742 (4)0.04074 (8)
S0.17690 (5)0.32170 (3)0.68829 (10)0.05179 (18)
Cl0.40241 (5)0.27564 (2)0.37412 (9)0.05074 (16)
N0.29346 (18)0.39272 (8)0.8027 (3)0.0427 (5)
H0A0.24790.41050.75400.051*
C10.4375 (2)0.33858 (13)0.9549 (4)0.0593 (8)
H1A0.48760.31961.00690.071*
C20.4437 (2)0.38833 (14)0.9646 (4)0.0627 (9)
H2A0.49690.40321.02360.075*
C30.3709 (3)0.41508 (11)0.8864 (4)0.0578 (8)
H3A0.37400.44880.88990.069*
C40.28371 (19)0.34418 (9)0.7915 (4)0.0375 (5)
C50.3593 (2)0.31667 (10)0.8702 (4)0.0486 (6)
H5A0.35630.28290.86500.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.04312 (13)0.03507 (12)0.04404 (12)0.00578 (13)0.0000.000
S0.0375 (3)0.0533 (4)0.0646 (4)0.0073 (3)0.0152 (3)0.0191 (3)
Cl0.0496 (4)0.0413 (3)0.0613 (4)0.0102 (3)0.0109 (3)0.0007 (3)
N0.0506 (12)0.0357 (11)0.0416 (12)0.0036 (9)0.0017 (12)0.0048 (11)
C10.0473 (17)0.075 (2)0.0554 (18)0.0097 (15)0.0139 (16)0.0099 (17)
C20.0457 (17)0.086 (3)0.0566 (19)0.0132 (16)0.0072 (15)0.0235 (18)
C30.065 (2)0.0493 (16)0.0593 (19)0.0159 (15)0.0104 (18)0.0196 (15)
C40.0343 (11)0.0416 (13)0.0366 (12)0.0014 (10)0.0014 (11)0.0041 (12)
C50.0458 (15)0.0441 (14)0.0559 (16)0.0043 (12)0.0117 (13)0.0016 (13)
Geometric parameters (Å, º) top
Cd—S2.5068 (8)C1—C51.359 (4)
Cd—Cl2.4684 (8)C1—C21.374 (5)
Cd—Si2.5068 (8)C1—H1A0.9300
Cd—Cli2.4684 (8)C2—C31.349 (5)
S—C41.723 (3)C2—H2A0.9300
N—C41.345 (3)C3—H3A0.9300
N—C31.353 (4)C4—C51.387 (4)
N—H0A0.8600C5—H5A0.9300
Si—Cd—S121.33 (4)C3—C2—C1118.5 (3)
Cli—Cd—Cl114.83 (4)C3—C2—H2A120.8
Cli—Cd—Si109.60 (3)C1—C2—H2A120.8
Cl—Cd—Si101.08 (3)C2—C3—N119.9 (3)
Cli—Cd—S101.08 (3)C2—C3—H3A120.1
Cl—Cd—S109.60 (3)N—C3—H3A120.1
C4—S—Cd102.92 (9)N—C4—C5116.5 (3)
C4—N—C3123.7 (3)N—C4—S117.6 (2)
C4—N—H0A118.2C5—C4—S125.8 (2)
C3—N—H0A118.2C1—C5—C4120.6 (3)
C5—C1—C2121.0 (3)C1—C5—H5A119.7
C5—C1—H1A119.5C4—C5—H5A119.7
C2—C1—H1A119.5
Symmetry code: (i) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1A···Sii0.932.843.643 (3)145
C3—H3A···Cliii0.932.873.619 (3)139
N—H0A···Cliv0.862.393.231 (2)167
Symmetry codes: (ii) x+1/2, y, z+1/2; (iii) x+3/4, y+1/4, z+3/4; (iv) x1/4, y+3/4, z+1/4.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds