trans-Bis(pyridine-κN)bis­(thio­cyanato-κS)palladium(II)

In the title complex, [Pd(SCN)₂(C₅H₄N)₂], the Pd^II ion has a trans-N₂S₂ square-planar coordination sphere defined by two pyridine ligands and two S-bound SCN⁻ anions. The Pd^II cation lies on an inversion centre, thus the asymmetric unit contains one half of the complex, the PdN₂S₂ moiety is exactly planar and the two pyridine rings are parallel. In the crystal, the complex mol­ecules are stacked in columns along the a-axis direction.

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.015
• wR factor = 0.040
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report

Alert level G
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.003 Degree
PLAT230_ALERT_2_G Hirshfeld Test Diff for    S1       --C6       .        8.7 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Pd1      --N1       .        5.4 s.u.
PLAT794_ALERT_5_G Tentative Bond Valency for Pd1       (II)      .       2.17 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          2 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).

trans-Bis(pyridine-κN)bis(thiocyanato-κS)palladium(II)

Crystal data

[Pd(SCN)2(C5H5N)2]	Z = 1
Mr = 380.76	F(000) = 188
Triclinic, P1	Dx = 1.795 Mg m^−3
a = 5.2931 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 6.8101 (6) Å	Cell parameters from 8652 reflections
c = 10.5213 (9) Å	θ = 3.2–28.4°
α = 96.994 (3)°	µ = 1.60 mm^−1
β = 98.754 (3)°	T = 223 K
γ = 107.293 (3)°	Block, yellow
V = 352.24 (5) Å^3	0.19 × 0.15 × 0.09 mm

Data collection

Bruker PHOTON 100 CMOS detector diffractometer	1383 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.019
φ and ω scans	θmax = 26.1°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −6→6
Tmin = 0.685, Tmax = 0.745	k = −8→8
8943 measured reflections	l = −13→13
1397 independent reflections

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)] = 0.015	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.040	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0212P)^2 + 0.1471P] where P = (Fo^2 + 2Fc^2)/3
1397 reflections	(Δ/σ)max < 0.001
88 parameters	Δρmax = 0.38 e Å^−3
0 restraints	Δρmin = −0.35 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Hydrogen atoms were positioned geometrically and allowed to ride on their respective parent atoms: C—H = 0.94 Å and U_iso(H) = 1.2U_eq(C).

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

	x	y	z	Uiso*/Ueq
Pd1	1.0000	1.0000	0.0000	0.02642 (7)
S1	0.61794 (10)	0.72043 (8)	−0.10502 (5)	0.03935 (12)
N1	0.9587 (3)	0.8677 (2)	0.16016 (14)	0.0278 (3)
N2	0.5443 (4)	0.7580 (3)	−0.37129 (17)	0.0466 (4)
C1	0.8137 (4)	0.9263 (3)	0.24251 (18)	0.0347 (4)
H1	0.7276	1.0240	0.2219	0.042*
C2	0.7869 (4)	0.8482 (3)	0.35602 (18)	0.0372 (4)
H2	0.6825	0.8908	0.4116	0.045*
C3	0.9145 (4)	0.7075 (3)	0.38689 (19)	0.0401 (4)
H3	0.9014	0.6537	0.4647	0.048*
C4	1.0622 (4)	0.6460 (3)	0.3025 (2)	0.0427 (5)
H4	1.1507	0.5492	0.3219	0.051*
C5	1.0794 (4)	0.7273 (3)	0.18928 (18)	0.0344 (4)
H5	1.1782	0.6832	0.1312	0.041*
C6	0.5790 (4)	0.7453 (3)	−0.26277 (18)	0.0335 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.03078 (11)	0.03002 (11)	0.02182 (10)	0.01194 (8)	0.00732 (7)	0.00903 (7)
S1	0.0429 (3)	0.0392 (3)	0.0295 (2)	0.0031 (2)	0.0042 (2)	0.01138 (19)
N1	0.0295 (7)	0.0306 (7)	0.0237 (7)	0.0094 (6)	0.0051 (6)	0.0072 (6)
N2	0.0519 (10)	0.0501 (10)	0.0309 (9)	0.0071 (8)	0.0066 (8)	0.0070 (8)
C1	0.0367 (9)	0.0420 (10)	0.0311 (9)	0.0175 (8)	0.0104 (7)	0.0104 (8)
C2	0.0375 (10)	0.0444 (11)	0.0278 (9)	0.0079 (8)	0.0119 (8)	0.0064 (8)
C3	0.0459 (11)	0.0409 (10)	0.0289 (9)	0.0043 (9)	0.0058 (8)	0.0152 (8)
C4	0.0514 (12)	0.0395 (10)	0.0432 (11)	0.0191 (9)	0.0087 (9)	0.0191 (9)
C5	0.0394 (10)	0.0332 (9)	0.0350 (10)	0.0149 (8)	0.0110 (8)	0.0097 (7)
C6	0.0336 (9)	0.0302 (9)	0.0346 (10)	0.0080 (7)	0.0067 (7)	0.0040 (7)

Geometric parameters (Å, º)

Pd1—N1^i	2.0159 (14)	C1—H1	0.9400
Pd1—N1	2.0159 (14)	C2—C3	1.369 (3)
Pd1—S1^i	2.3353 (5)	C2—H2	0.9400
Pd1—S1	2.3353 (5)	C3—C4	1.375 (3)
S1—C6	1.6766 (19)	C3—H3	0.9400
N1—C5	1.338 (2)	C4—C5	1.377 (3)
N1—C1	1.341 (2)	C4—H4	0.9400
N2—C6	1.147 (3)	C5—H5	0.9400
C1—C2	1.375 (3)
N1^i—Pd1—N1	180.0	C3—C2—C1	118.98 (18)
N1^i—Pd1—S1^i	85.36 (4)	C3—C2—H2	120.5
N1—Pd1—S1^i	94.64 (4)	C1—C2—H2	120.5
N1^i—Pd1—S1	94.64 (4)	C2—C3—C4	119.03 (17)
N1—Pd1—S1	85.36 (4)	C2—C3—H3	120.5
S1^i—Pd1—S1	180.0	C4—C3—H3	120.5
C6—S1—Pd1	104.89 (7)	C3—C4—C5	119.52 (18)
C5—N1—C1	118.73 (15)	C3—C4—H4	120.2
C5—N1—Pd1	121.84 (12)	C5—C4—H4	120.2
C1—N1—Pd1	119.39 (12)	N1—C5—C4	121.49 (17)
N1—C1—C2	122.23 (17)	N1—C5—H5	119.3
N1—C1—H1	118.9	C4—C5—H5	119.3
C2—C1—H1	118.9	N2—C6—S1	177.86 (18)
C5—N1—C1—C2	0.5 (3)	C2—C3—C4—C5	0.2 (3)
Pd1—N1—C1—C2	−177.35 (14)	C1—N1—C5—C4	−1.3 (3)
N1—C1—C2—C3	0.7 (3)	Pd1—N1—C5—C4	176.46 (15)
C1—C2—C3—C4	−1.0 (3)	C3—C4—C5—N1	1.0 (3)

Symmetry code: (i) −x+2, −y+2, −z.