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In the title compound, [Cu(NCS)(C20H14N4)]SCN, the Cu atom is four-coordinated by a tridentate chelating 4′-(2-pyridyl)-2,2′:6′,2′′-ter­pyridine ligand and one isothio­cyanate group in a square-planar coordination geometry. The sum of angles around the CuII center is 359.1°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031460/ac6136sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031460/ac6136Isup2.hkl
Contains datablock I

CCDC reference: 262227

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.051
  • wR factor = 0.134
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.240 0.830 Tmin' and Tmax expected: 0.768 0.825 RR' = 0.310 Please check that your absorption correction is appropriate.
Author Response: The ratio is given by SADABS.
PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large .............       0.31
Author Response: The ratio is given by SADABS.

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P 2ybc PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 N5 -CU1 -N2 -C10 -93.00 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 N5 -CU1 -N2 -C6 94.00 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19 N2 -CU1 -N5 -C21 -9.00 2.00 1.555 1.555 1.555 1.555
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 2 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

[4'-(2-Pyridyl)-2,2':6',2''-terpyridine-κ3N,N',N'']thiocyanatocopper(II) thiocynate top
Crystal data top
[Cu(SCN)(C20H14N4)]SCNF(000) = 996
Mr = 490.05Dx = 1.581 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybcCell parameters from 2798 reflections
a = 8.6898 (6) Åθ = 2.7–27.2°
b = 30.008 (2) ŵ = 1.29 mm1
c = 8.1262 (6) ÅT = 295 K
β = 103.622 (1)°Block, green
V = 2059.4 (3) Å30.20 × 0.18 × 0.15 mm
Z = 4
Data collection top
Bruker APEX area-dectector
diffractometer
4685 independent reflections
Radiation source: fine-focus sealed tube3677 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 911
Tmin = 0.240, Tmax = 0.830k = 3238
12864 measured reflectionsl = 1010
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)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.134H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0671P)2 + 1.0711P]
where P = (Fo2 + 2Fc2)/3
4685 reflections(Δ/σ)max = 0.001
280 parametersΔρmax = 0.75 e Å3
0 restraintsΔρmin = 0.58 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.52802 (5)0.66872 (1)0.57349 (5)0.0430 (2)
S10.72993 (14)0.80595 (3)0.4636 (2)0.0776 (4)
S20.32402 (14)0.64506 (3)0.2619 (1)0.0629 (3)
N10.3456 (3)0.6912 (1)0.6672 (3)0.0399 (6)
N20.4742 (3)0.6149 (1)0.6759 (3)0.0325 (5)
N30.7051 (3)0.6282 (1)0.5406 (3)0.0379 (6)
N40.1737 (3)0.4962 (1)0.8822 (3)0.0429 (6)
N50.5982 (4)0.7237 (1)0.4982 (4)0.0588 (8)
N60.2611 (4)0.5561 (1)0.3236 (5)0.0629 (8)
C10.2879 (4)0.7329 (1)0.6558 (4)0.0477 (8)
C20.1544 (4)0.7439 (1)0.7117 (5)0.0533 (9)
C30.0812 (4)0.7115 (1)0.7849 (5)0.0512 (8)
C40.1428 (4)0.6688 (1)0.8017 (4)0.0445 (7)
C50.2736 (4)0.6595 (1)0.7391 (4)0.0348 (6)
C60.3464 (3)0.6146 (1)0.7414 (4)0.0345 (6)
C70.2941 (3)0.5755 (1)0.7972 (4)0.0339 (6)
C80.3725 (3)0.5355 (1)0.7819 (3)0.0332 (6)
C90.5064 (3)0.5369 (1)0.7149 (4)0.0337 (6)
C100.5552 (3)0.5775 (1)0.6643 (4)0.0325 (6)
C110.6946 (3)0.5857 (1)0.5937 (4)0.0341 (6)
C120.8078 (4)0.5541 (1)0.5837 (4)0.0408 (7)
C130.9342 (4)0.5664 (1)0.5164 (4)0.0462 (8)
C140.9429 (4)0.6093 (1)0.4606 (4)0.0477 (8)
C150.8272 (4)0.6391 (1)0.4742 (4)0.0442 (7)
C160.3119 (3)0.4934 (1)0.8366 (3)0.0320 (6)
C170.3929 (4)0.4531 (1)0.8409 (4)0.0358 (6)
C180.3297 (4)0.4152 (1)0.8937 (4)0.0389 (7)
C190.1886 (4)0.4183 (1)0.9420 (4)0.0429 (7)
C200.1152 (4)0.4590 (1)0.9333 (5)0.0483 (8)
C210.6537 (4)0.7578 (1)0.4852 (5)0.0476 (8)
C220.2855 (4)0.5924 (1)0.2977 (4)0.0463 (8)
H10.33920.75500.60880.057*
H20.11480.77280.69990.064*
H30.00900.71820.82280.061*
H40.09670.64670.85440.053*
H70.20680.57560.84500.041*
H90.56180.51100.70440.040*
H120.79950.52520.62150.049*
H131.01220.54580.50910.055*
H141.02630.61800.41420.057*
H150.83360.66810.43590.053*
H170.48850.45200.80840.043*
H180.38150.38800.89680.047*
H190.14390.39330.97980.051*
H200.01920.46070.96480.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0444 (3)0.0281 (2)0.0615 (3)0.00130 (15)0.0228 (2)0.00608 (16)
S10.0753 (7)0.0332 (5)0.135 (1)0.0133 (5)0.0459 (7)0.0018 (5)
S20.0801 (7)0.0479 (5)0.0578 (6)0.0071 (5)0.0106 (5)0.0080 (4)
N10.045 (2)0.028 (1)0.047 (2)0.001 (1)0.012 (1)0.001 (1)
N20.033 (1)0.028 (1)0.038 (1)0.002 (1)0.010 (1)0.001 (1)
N30.034 (1)0.037 (1)0.045 (1)0.005 (1)0.013 (1)0.001 (1)
N40.042 (2)0.031 (1)0.063 (2)0.000 (1)0.026 (1)0.001 (1)
N50.070 (2)0.034 (2)0.081 (2)0.008 (1)0.034 (2)0.006 (1)
N60.055 (2)0.048 (2)0.085 (2)0.002 (2)0.015 (2)0.010 (2)
C10.056 (2)0.029 (2)0.061 (2)0.001 (1)0.018 (2)0.000 (1)
C20.060 (2)0.030 (2)0.071 (2)0.008 (2)0.018 (2)0.005 (2)
C30.051 (2)0.042 (2)0.065 (2)0.007 (2)0.024 (2)0.010 (2)
C40.049 (2)0.036 (2)0.052 (2)0.000 (1)0.017 (2)0.004 (1)
C50.037 (2)0.029 (1)0.038 (2)0.001 (1)0.008 (1)0.001 (1)
C60.035 (2)0.031 (1)0.039 (2)0.000 (1)0.010 (1)0.001 (1)
C70.033 (2)0.031 (1)0.040 (2)0.001 (1)0.012 (1)0.000 (1)
C80.034 (2)0.032 (1)0.033 (1)0.003 (1)0.006 (1)0.000 (1)
C90.035 (2)0.028 (1)0.039 (2)0.001 (1)0.010 (1)0.001 (1)
C100.032 (2)0.033 (1)0.032 (2)0.001 (1)0.007 (1)0.002 (1)
C110.032 (2)0.034 (2)0.036 (2)0.003 (1)0.008 (1)0.003 (1)
C120.039 (2)0.039 (2)0.046 (2)0.002 (1)0.011 (1)0.001 (1)
C130.034 (2)0.053 (2)0.052 (2)0.003 (1)0.012 (2)0.007 (2)
C140.038 (2)0.056 (2)0.054 (2)0.008 (2)0.018 (2)0.009 (2)
C150.043 (2)0.041 (2)0.050 (2)0.010 (1)0.015 (2)0.001 (1)
C160.035 (2)0.027 (1)0.035 (2)0.000 (1)0.009 (1)0.000 (1)
C170.034 (2)0.034 (2)0.039 (2)0.000 (1)0.009 (1)0.001 (1)
C180.045 (2)0.025 (1)0.047 (2)0.003 (1)0.011 (1)0.000 (1)
C190.051 (2)0.030 (2)0.053 (2)0.006 (1)0.020 (2)0.002 (1)
C200.048 (2)0.039 (2)0.066 (2)0.003 (1)0.030 (2)0.000 (2)
C210.046 (2)0.037 (2)0.066 (2)0.003 (1)0.024 (1)0.001 (2)
C220.036 (2)0.053 (2)0.049 (2)0.010 (2)0.010 (1)0.006 (2)
Geometric parameters (Å, º) top
Cu1—N12.029 (3)C8—C161.479 (4)
Cu1—N21.924 (2)C9—C101.383 (4)
Cu1—N32.029 (3)C10—C111.477 (4)
Cu1—N51.909 (3)C11—C121.381 (4)
Cu1—S22.819 (1)C12—C131.387 (4)
S1—C211.617 (3)C13—C141.373 (5)
S2—C221.655 (4)C14—C151.370 (5)
N1—C11.342 (4)C16—C171.393 (4)
N1—C51.345 (4)C17—C181.376 (4)
N2—C101.340 (4)C18—C191.376 (4)
N2—C61.340 (4)C19—C201.372 (4)
N3—C151.340 (4)C1—H10.93
N3—C111.356 (4)C2—H20.93
N4—C201.333 (4)C3—H30.93
N4—C161.341 (4)C4—H40.93
N5—C211.146 (4)C7—H70.93
N6—C221.140 (4)C9—H90.93
C1—C21.382 (5)C12—H120.93
C2—C31.372 (5)C13—H130.93
C3—C41.383 (4)C14—H140.93
C4—C51.379 (4)C15—H150.93
C5—C61.487 (4)C17—H170.93
C6—C71.374 (4)C18—H180.93
C7—C81.399 (4)C19—H190.93
C8—C91.397 (4)C20—H200.93
N1—Cu1—N280.0 (1)C15—C14—C13119.2 (3)
N1—Cu1—N3158.9 (1)N3—C15—C14122.5 (3)
N1—Cu1—N599.7 (1)N4—C16—C17121.9 (3)
N2—Cu1—N379.8 (1)N4—C16—C8115.8 (2)
N2—Cu1—N5173.0 (1)C17—C16—C8122.4 (3)
N3—Cu1—N599.6 (1)C18—C17—C16119.2 (3)
C1—N1—C5119.0 (3)C17—C18—C19118.8 (3)
C1—N1—Cu1126.6 (2)C20—C19—C18118.7 (3)
C5—N1—Cu1114.3 (2)N4—C20—C19123.7 (3)
C10—N2—C6121.3 (2)N5—C21—S1179.0 (4)
C10—N2—Cu1119.2 (2)N6—C22—S2179.1 (4)
C6—N2—Cu1119.1 (2)N1—C1—H1119.0
C15—N3—C11118.6 (3)C2—C1—H1119.0
C15—N3—Cu1127.1 (2)C3—C2—H2120.6
C11—N3—Cu1114.4 (2)C1—C2—H2120.6
C20—N4—C16117.7 (3)C2—C3—H3120.3
C21—N5—Cu1166.9 (3)C4—C3—H3120.3
N1—C1—C2122.0 (3)C5—C4—H4120.5
C3—C2—C1118.9 (3)C3—C4—H4120.5
C2—C3—C4119.5 (3)C6—C7—H7120.1
C5—C4—C3118.9 (3)C8—C7—H7120.1
N1—C5—C4121.7 (3)C10—C9—H9120.5
N1—C5—C6114.0 (3)C8—C9—H9120.5
C4—C5—C6124.2 (3)C11—C12—H12120.6
N2—C6—C7120.5 (3)C13—C12—H12120.6
N2—C6—C5112.2 (2)C14—C13—H13120.3
C7—C6—C5127.3 (3)C12—C13—H13120.3
C6—C7—C8119.8 (3)C15—C14—H14120.4
C9—C8—C7118.5 (3)C13—C14—H14120.4
C9—C8—C16122.1 (3)N3—C15—H15118.7
C7—C8—C16119.4 (2)C14—C15—H15118.7
C10—C9—C8119.0 (3)C18—C17—H17120.4
N2—C10—C9120.9 (3)C16—C17—H17120.4
N2—C10—C11112.4 (2)C17—C18—H18120.6
C9—C10—C11126.7 (3)C19—C18—H18120.6
N3—C11—C12121.5 (3)C20—C19—H19120.7
N3—C11—C10113.7 (2)C18—C19—H19120.7
C12—C11—C10124.8 (3)N4—C20—H20118.1
C11—C12—C13118.9 (3)C19—C20—H20118.1
C14—C13—C12119.3 (3)
N5—Cu1—N1—C16.6 (3)N2—C6—C7—C81.5 (4)
N2—Cu1—N1—C1179.5 (3)C5—C6—C7—C8176.6 (3)
N3—Cu1—N1—C1163.1 (3)C6—C7—C8—C92.2 (4)
N5—Cu1—N1—C5177.1 (2)C6—C7—C8—C16177.8 (3)
N2—Cu1—N1—C54.2 (2)C7—C8—C9—C100.8 (4)
N3—Cu1—N1—C520.7 (4)C16—C8—C9—C10179.2 (3)
N5—Cu1—N2—C1093 (1)C6—N2—C10—C92.1 (4)
N3—Cu1—N2—C107.1 (2)Cu1—N2—C10—C9170.8 (2)
N1—Cu1—N2—C10178.9 (2)C6—N2—C10—C11178.1 (3)
N5—Cu1—N2—C694 (1)Cu1—N2—C10—C119.0 (3)
N3—Cu1—N2—C6179.9 (2)C8—C9—C10—N21.3 (4)
N1—Cu1—N2—C65.8 (2)C8—C9—C10—C11178.9 (3)
N5—Cu1—N3—C153.5 (3)C15—N3—C11—C121.3 (4)
N2—Cu1—N3—C15176.4 (3)Cu1—N3—C11—C12178.5 (2)
N1—Cu1—N3—C15160.0 (3)C15—N3—C11—C10180.0 (3)
N5—Cu1—N3—C11176.3 (2)Cu1—N3—C11—C100.2 (3)
N2—Cu1—N3—C113.4 (2)N2—C10—C11—N35.6 (4)
N1—Cu1—N3—C1119.8 (4)C9—C10—C11—N3174.1 (3)
N2—Cu1—N5—C219 (2)N2—C10—C11—C12173.1 (3)
N3—Cu1—N5—C2193 (1)C9—C10—C11—C127.2 (5)
N1—Cu1—N5—C2179 (1)N3—C11—C12—C130.5 (5)
C5—N1—C1—C21.7 (5)C10—C11—C12—C13179.1 (3)
Cu1—N1—C1—C2174.4 (3)C11—C12—C13—C140.4 (5)
N1—C1—C2—C31.7 (6)C12—C13—C14—C150.6 (5)
C1—C2—C3—C40.3 (6)C11—N3—C15—C141.1 (5)
C2—C3—C4—C52.2 (5)Cu1—N3—C15—C14178.7 (2)
C1—N1—C5—C40.3 (5)C13—C14—C15—N30.2 (5)
Cu1—N1—C5—C4176.9 (2)C20—N4—C16—C170.3 (4)
C1—N1—C5—C6178.9 (3)C20—N4—C16—C8179.6 (3)
Cu1—N1—C5—C62.3 (3)C9—C8—C16—N4173.5 (3)
C3—C4—C5—N12.2 (5)C7—C8—C16—N46.5 (4)
C3—C4—C5—C6176.9 (3)C9—C8—C16—C176.6 (4)
C10—N2—C6—C70.6 (4)C7—C8—C16—C17173.4 (3)
Cu1—N2—C6—C7172.3 (2)N4—C16—C17—C180.1 (4)
C10—N2—C6—C5179.0 (2)C8—C16—C17—C18179.8 (3)
Cu1—N2—C6—C56.1 (3)C16—C17—C18—C190.5 (5)
N1—C5—C6—N22.2 (4)C17—C18—C19—C200.9 (5)
C4—C5—C6—N2178.7 (3)C16—N4—C20—C190.2 (5)
N1—C5—C6—C7176.0 (3)C18—C19—C20—N40.8 (6)
C4—C5—C6—C73.1 (5)
 

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