Download citation
Download citation
link to html
The title compound, [Cu(NCS)2(C5H5N)4], is a mononuclear copper(II) complex. The CuII atom, lying on an inversion center, is six-coordinated by four pyridine N atoms and by another two N atoms of two thio­cyanate anions in a slightly distorted octahedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402495X/ci6461sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680402495X/ci6461Isup2.hkl
Contains datablock I

CCDC reference: 255413

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.045
  • wR factor = 0.146
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - C11 .. 6.72 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N3 - C11 .. 5.18 su PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C11
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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

Computing details top

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

Tetrapyridinedithiocyanatocopper(II) top
Crystal data top
[Cu(NCS)2(C5H5N)4]F(000) = 1020
Mr = 496.10Dx = 1.408 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3236 reflections
a = 12.420 (2) Åθ = 2.3–27.3°
b = 12.999 (2) ŵ = 1.13 mm1
c = 15.180 (3) ÅT = 298 K
β = 107.245 (3)°Block, blue
V = 2340.7 (7) Å30.26 × 0.23 × 0.18 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
2425 independent reflections
Radiation source: fine-focus sealed tube2117 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
ω scansθmax = 26.5°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 715
Tmin = 0.757, Tmax = 0.822k = 1616
6801 measured reflectionsl = 1918
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.146H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0816P)2 + 3.7197P]
where P = (Fo2 + 2Fc2)/3
2425 reflections(Δ/σ)max < 0.001
142 parametersΔρmax = 0.54 e Å3
0 restraintsΔρmin = 0.47 e Å3
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
Cu10.25000.25000.50000.0435 (2)
S10.57369 (8)0.14417 (8)0.41851 (7)0.0641 (3)
N10.1376 (2)0.12066 (19)0.43985 (17)0.0442 (6)
N20.2875 (2)0.18854 (19)0.64226 (16)0.0429 (5)
N30.3873 (2)0.1712 (2)0.48165 (18)0.0477 (6)
C10.1709 (3)0.0231 (3)0.4526 (3)0.0570 (8)
H10.24580.00990.48490.068*
C20.1007 (4)0.0596 (3)0.4208 (3)0.0713 (11)
H20.12750.12650.43290.086*
C30.0079 (4)0.0418 (3)0.3716 (3)0.0774 (12)
H30.05700.09620.34920.093*
C40.0439 (3)0.0579 (4)0.3556 (3)0.0760 (12)
H40.11780.07220.32120.091*
C50.0302 (3)0.1367 (3)0.3910 (2)0.0569 (8)
H50.00440.20410.38040.068*
C60.3420 (3)0.0998 (3)0.6668 (2)0.0533 (8)
H60.36690.06520.62290.064*
C70.3639 (3)0.0561 (3)0.7532 (3)0.0656 (10)
H70.40130.00650.76660.079*
C80.3290 (3)0.1074 (4)0.8187 (3)0.0716 (11)
H80.34260.08040.87770.086*
C90.2742 (4)0.1988 (4)0.7957 (3)0.0719 (11)
H90.25000.23500.83920.086*
C100.2546 (3)0.2376 (3)0.7071 (2)0.0548 (8)
H100.21720.30010.69240.066*
C110.4650 (2)0.1593 (2)0.45602 (19)0.0402 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0382 (3)0.0434 (3)0.0499 (3)0.00180 (19)0.0146 (2)0.0019 (2)
S10.0596 (5)0.0613 (5)0.0856 (7)0.0076 (4)0.0434 (5)0.0013 (4)
N10.0397 (12)0.0420 (13)0.0514 (14)0.0036 (10)0.0142 (11)0.0032 (10)
N20.0378 (12)0.0476 (13)0.0425 (12)0.0030 (10)0.0106 (10)0.0011 (10)
N30.0389 (13)0.0497 (14)0.0570 (15)0.0076 (11)0.0181 (12)0.0007 (11)
C10.0543 (19)0.0477 (18)0.069 (2)0.0004 (15)0.0172 (16)0.0069 (15)
C20.087 (3)0.0453 (19)0.090 (3)0.0123 (18)0.039 (2)0.0142 (18)
C30.080 (3)0.071 (3)0.087 (3)0.039 (2)0.034 (2)0.028 (2)
C40.049 (2)0.086 (3)0.086 (3)0.0217 (19)0.0089 (19)0.017 (2)
C50.0447 (17)0.0546 (19)0.066 (2)0.0054 (14)0.0076 (15)0.0028 (15)
C60.0494 (17)0.0567 (18)0.0542 (18)0.0037 (14)0.0160 (14)0.0050 (15)
C70.055 (2)0.075 (2)0.064 (2)0.0042 (17)0.0123 (17)0.0222 (18)
C80.057 (2)0.106 (3)0.0477 (19)0.009 (2)0.0093 (16)0.017 (2)
C90.067 (2)0.105 (3)0.0479 (19)0.009 (2)0.0233 (17)0.014 (2)
C100.0495 (19)0.063 (2)0.0513 (18)0.0002 (14)0.0134 (15)0.0092 (14)
C110.0429 (15)0.0334 (13)0.0419 (14)0.0017 (11)0.0089 (12)0.0016 (11)
Geometric parameters (Å, º) top
Cu1—N3i2.077 (2)C2—H20.93
Cu1—N32.077 (2)C3—C41.370 (6)
Cu1—N12.203 (2)C3—H30.93
Cu1—N1i2.203 (2)C4—C51.375 (5)
Cu1—N2i2.219 (2)C4—H40.93
Cu1—N22.219 (2)C5—H50.93
S1—C111.625 (3)C6—C71.380 (5)
N1—C11.330 (4)C6—H60.93
N1—C51.336 (4)C7—C81.370 (6)
N2—C61.334 (4)C7—H70.93
N2—C101.334 (4)C8—C91.361 (7)
N3—C111.154 (4)C8—H80.93
C1—C21.378 (5)C9—C101.389 (5)
C1—H10.93C9—H90.93
C2—C31.353 (7)C10—H100.93
N3i—Cu1—N3180.00 (14)C1—C2—H2120.5
N3i—Cu1—N189.25 (10)C2—C3—C4118.6 (4)
N3—Cu1—N190.75 (10)C2—C3—H3120.7
N3i—Cu1—N1i90.75 (10)C4—C3—H3120.7
N3—Cu1—N1i89.25 (10)C3—C4—C5119.3 (4)
N1—Cu1—N1i180.00 (8)C3—C4—H4120.3
N3i—Cu1—N2i90.54 (10)C5—C4—H4120.3
N3—Cu1—N2i89.46 (10)N1—C5—C4122.9 (4)
N1—Cu1—N2i86.97 (9)N1—C5—H5118.6
N1i—Cu1—N2i93.03 (9)C4—C5—H5118.6
N3i—Cu1—N289.46 (10)N2—C6—C7124.1 (3)
N3—Cu1—N290.54 (10)N2—C6—H6117.9
N1—Cu1—N293.03 (9)C7—C6—H6117.9
N1i—Cu1—N286.97 (9)C8—C7—C6118.3 (4)
N2i—Cu1—N2180.0C8—C7—H7120.8
C1—N1—C5116.5 (3)C6—C7—H7120.8
C1—N1—Cu1122.4 (2)C9—C8—C7118.7 (3)
C5—N1—Cu1121.1 (2)C9—C8—H8120.6
C6—N2—C10116.7 (3)C7—C8—H8120.6
C6—N2—Cu1121.7 (2)C8—C9—C10119.7 (4)
C10—N2—Cu1121.6 (2)C8—C9—H9120.2
C11—N3—Cu1156.0 (2)C10—C9—H9120.2
N1—C1—C2123.7 (4)N2—C10—C9122.5 (4)
N1—C1—H1118.1N2—C10—H10118.8
C2—C1—H1118.1C9—C10—H10118.8
C3—C2—C1119.0 (4)N3—C11—S1179.0 (3)
C3—C2—H2120.5
Symmetry code: (i) x+1/2, y+1/2, z+1.
 

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