[4′-(4-Pyridyl)-2,2′:6′,2′′-ter­pyridine-κ³N,N′,N′′]­di­thio­cyanato­zinc(II)

In the title complex, [Zn(NCS)₂(C₂₀H₁₄N₄)], the Zn^II atom is coordinated by a tridentate chelating 4′-(4-pyridyl)-2,2′:6′,2′′-ter­pyridine (pyterpy) ligand and two thio­cyanate groups, to form a distorted trigonal–bipyramidal coordination geometry.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.041
• wR factor = 0.110
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   C21     ..       6.49 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N5     -   C21     ..       6.57 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         N5
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         N6
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C21
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C22
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         29
            N5  -ZN1 -N6  -C22    67.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         30
            N2  -ZN1 -N6  -C22  -114.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         31
            N1  -ZN1 -N6  -C22   -37.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         32
            N3  -ZN1 -N6  -C22   168.00  4.00   1.555   1.555   1.555   1.555

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

[4'-(4-Pyridyl)-2,2':6',2''-terpyridine-κ³N,N',N'']dithiocyanatozinc(II)

Crystal data

[Zn(NCS)2(C20H14N4)]	Z = 2
Mr = 491.88	F(000) = 500
Triclinic, P1	Dx = 1.543 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.5358 (7) Å	Cell parameters from 2515 reflections
b = 10.7110 (8) Å	θ = 2.2–23.3°
c = 12.2233 (9) Å	µ = 1.38 mm^−1
α = 65.862 (1)°	T = 295 K
β = 68.360 (1)°	Block, yellow
γ = 80.330 (1)°	0.24 × 0.18 × 0.15 mm
V = 1058.8 (1) Å^3

Data collection

Bruker APEX area-detector diffractometer	3704 independent reflections
Radiation source: fine-focus sealed tube	3131 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −11→11
Tmin = 0.702, Tmax = 0.820	k = −12→12
7692 measured reflections	l = −14→14

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.110	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0693P)^2 + 0.053P] where P = (Fo^2 + 2Fc^2)/3
3704 reflections	(Δ/σ)max = 0.001
280 parameters	Δρmax = 0.46 e Å^−3
0 restraints	Δρmin = −0.44 e Å^−3

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

	x	y	z	Uiso*/Ueq
Zn1	0.70480 (4)	0.73441 (3)	0.70744 (3)	0.0469 (2)
S1	1.1186 (1)	0.6727 (1)	0.3795 (1)	0.0782 (3)
S2	0.6690 (1)	0.2712 (1)	0.9909 (1)	0.0599 (3)
N1	0.8158 (3)	0.8052 (2)	0.7962 (2)	0.0460 (6)
N2	0.5822 (2)	0.9091 (2)	0.7280 (2)	0.0355 (5)
N3	0.5197 (3)	0.7532 (2)	0.6369 (2)	0.0493 (6)
N4	0.1503 (3)	1.4821 (3)	0.8279 (3)	0.0649 (8)
N5	0.8719 (4)	0.7526 (3)	0.5468 (3)	0.0694 (8)
N6	0.6816 (3)	0.5417 (3)	0.8243 (3)	0.0627 (8)
C1	0.9373 (4)	0.7445 (3)	0.8287 (3)	0.058 (1)
C2	1.0095 (4)	0.7958 (4)	0.8776 (3)	0.063 (1)
C3	0.9564 (4)	0.9162 (4)	0.8945 (3)	0.064 (1)
C4	0.8300 (3)	0.9804 (3)	0.8635 (3)	0.054 (1)
C5	0.7620 (3)	0.9215 (3)	0.8152 (3)	0.040 (1)
C6	0.6238 (3)	0.9779 (3)	0.7806 (2)	0.037 (1)
C7	0.5415 (3)	1.0902 (3)	0.8013 (3)	0.041 (1)
C8	0.4116 (3)	1.1324 (3)	0.7683 (2)	0.039 (1)
C9	0.3699 (3)	1.0573 (3)	0.7156 (3)	0.042 (1)
C10	0.4572 (3)	0.9468 (3)	0.6960 (2)	0.037 (1)
C11	0.3223 (3)	1.2542 (3)	0.7878 (3)	0.043 (1)
C12	0.3557 (4)	1.3235 (3)	0.8479 (3)	0.053 (1)
C13	0.2698 (4)	1.4349 (3)	0.8655 (3)	0.062 (1)
C14	0.1184 (4)	1.4162 (4)	0.7697 (4)	0.073 (1)
C15	0.1979 (4)	1.3042 (4)	0.7477 (4)	0.063 (1)
C16	0.4232 (3)	0.8593 (3)	0.6408 (2)	0.042 (1)
C17	0.3039 (4)	0.8847 (4)	0.5958 (3)	0.055 (1)
C18	0.2825 (4)	0.7961 (4)	0.5469 (3)	0.063 (1)
C19	0.3820 (5)	0.6872 (4)	0.5427 (3)	0.070 (1)
C20	0.4977 (4)	0.6692 (3)	0.5883 (3)	0.063 (1)
C21	0.9743 (4)	0.7187 (3)	0.4782 (3)	0.056 (1)
C22	0.6765 (3)	0.4296 (3)	0.8931 (3)	0.044 (1)
H1	0.9737	0.6631	0.8171	0.070*
H2	1.0932	0.7505	0.8994	0.076*
H3	1.0050	0.9543	0.9266	0.077*
H4	0.7920	1.0617	0.8750	0.065*
H7	0.5729	1.1373	0.8372	0.049*
H9	0.2829	1.0818	0.6935	0.050*
H12	0.4376	1.2946	0.8770	0.064*
H13	0.2967	1.4795	0.9059	0.075*
H14	0.0360	1.4477	0.7415	0.087*
H15	0.1687	1.2623	0.7063	0.075*
H17	0.2394	0.9597	0.5982	0.065*
H18	0.2020	0.8097	0.5173	0.076*
H19	0.3703	0.6272	0.5094	0.084*
H20	0.5642	0.5954	0.5855	0.076*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0588 (3)	0.0337 (2)	0.0514 (2)	0.0090 (2)	−0.0209 (2)	−0.0206 (2)
S1	0.0618 (6)	0.1097 (9)	0.0761 (6)	−0.0098 (6)	−0.0086 (5)	−0.0572 (6)
S2	0.0761 (6)	0.0428 (5)	0.0581 (5)	−0.0029 (4)	−0.0329 (5)	−0.0066 (4)
N1	0.048 (1)	0.040 (1)	0.055 (2)	0.017 (1)	−0.024 (1)	−0.024 (1)
N2	0.039 (1)	0.033 (1)	0.036 (1)	0.003 (1)	−0.015 (1)	−0.014 (1)
N3	0.067 (2)	0.037 (1)	0.049 (1)	−0.003 (1)	−0.023 (1)	−0.018 (1)
N4	0.064 (2)	0.055 (2)	0.078 (2)	0.029 (1)	−0.032 (2)	−0.033 (2)
N5	0.068 (2)	0.078 (2)	0.066 (2)	−0.002 (2)	−0.009 (2)	−0.042 (2)
N6	0.081 (2)	0.037 (2)	0.068 (2)	0.006 (1)	−0.030 (2)	−0.016 (1)
C1	0.055 (2)	0.054 (2)	0.069 (2)	0.026 (2)	−0.030 (2)	−0.028 (2)
C2	0.046 (2)	0.078 (2)	0.066 (2)	0.024 (2)	−0.030 (2)	−0.029 (2)
C3	0.057 (2)	0.081 (3)	0.076 (2)	0.015 (2)	−0.038 (2)	−0.043 (2)
C4	0.050 (2)	0.059 (2)	0.072 (2)	0.018 (2)	−0.033 (2)	−0.040 (2)
C5	0.039 (2)	0.040 (2)	0.044 (2)	0.010 (1)	−0.018 (1)	−0.020 (1)
C6	0.040 (2)	0.032 (1)	0.040 (1)	0.007 (1)	−0.016 (1)	−0.015 (1)
C7	0.042 (2)	0.040 (2)	0.051 (2)	0.009 (1)	−0.023 (1)	−0.024 (1)
C8	0.037 (2)	0.038 (2)	0.040 (2)	0.007 (1)	−0.015 (1)	−0.015 (1)
C9	0.036 (2)	0.041 (2)	0.046 (2)	0.003 (1)	−0.018 (1)	−0.014 (1)
C10	0.038 (2)	0.036 (1)	0.034 (1)	−0.005 (1)	−0.011 (1)	−0.009 (1)
C11	0.039 (2)	0.039 (2)	0.047 (2)	0.011 (1)	−0.018 (1)	−0.015 (1)
C12	0.051 (2)	0.053 (2)	0.068 (2)	0.019 (2)	−0.032 (2)	−0.032 (2)
C13	0.068 (2)	0.057 (2)	0.076 (2)	0.020 (2)	−0.032 (2)	−0.040 (2)
C14	0.060 (2)	0.077 (3)	0.092 (3)	0.036 (2)	−0.042 (2)	−0.041 (2)
C15	0.059 (2)	0.065 (2)	0.089 (2)	0.028 (2)	−0.047 (2)	−0.045 (2)
C16	0.046 (2)	0.044 (2)	0.035 (1)	−0.011 (1)	−0.012 (1)	−0.011 (1)
C17	0.052 (2)	0.065 (2)	0.048 (2)	−0.012 (2)	−0.017 (2)	−0.018 (2)
C18	0.064 (2)	0.079 (3)	0.057 (2)	−0.026 (2)	−0.020 (2)	−0.027 (2)
C19	0.091 (3)	0.066 (2)	0.064 (2)	−0.027 (2)	−0.021 (2)	−0.029 (2)
C20	0.087 (3)	0.050 (2)	0.060 (2)	−0.010 (2)	−0.023 (2)	−0.026 (2)
C21	0.064 (2)	0.061 (2)	0.052 (2)	−0.012 (2)	−0.024 (2)	−0.022 (2)
C22	0.047 (2)	0.043 (2)	0.052 (2)	0.005 (1)	−0.022 (1)	−0.024 (2)

Geometric parameters (Å, º)

Zn1—N1	2.159 (2)	C8—C11	1.489 (4)
Zn1—N2	2.089 (2)	C9—C10	1.381 (4)
Zn1—N3	2.181 (3)	C10—C16	1.491 (4)
Zn1—N5	1.979 (3)	C11—C12	1.375 (4)
Zn1—N6	1.965 (3)	C11—C15	1.391 (4)
S1—C21	1.621 (4)	C12—C13	1.377 (4)
S2—C22	1.622 (3)	C14—C15	1.376 (5)
N1—C1	1.340 (4)	C16—C17	1.380 (4)
N1—C5	1.343 (3)	C17—C18	1.385 (4)
N2—C6	1.337 (3)	C18—C19	1.379 (5)
N2—C10	1.338 (3)	C19—C20	1.363 (5)
N3—C20	1.342 (4)	C1—H1	0.93
N3—C16	1.342 (4)	C2—H2	0.93
N4—C14	1.319 (5)	C3—H3	0.93
N4—C13	1.329 (5)	C4—H4	0.93
N5—C21	1.147 (4)	C7—H7	0.93
N6—C22	1.146 (4)	C9—H9	0.93
C1—C2	1.354 (5)	C12—H12	0.93
C2—C3	1.372 (5)	C13—H13	0.93
C3—C4	1.384 (4)	C14—H14	0.93
C4—C5	1.375 (4)	C15—H15	0.93
C5—C6	1.488 (4)	C17—H17	0.93
C6—C7	1.383 (4)	C18—H18	0.93
C7—C8	1.390 (4)	C19—H19	0.93
C8—C9	1.393 (4)	C20—H20	0.93
N1—Zn1—N2	74.9 (1)	C15—C11—C8	122.0 (3)
N1—Zn1—N3	149.5 (1)	C11—C12—C13	120.9 (3)
N1—Zn1—N5	99.6 (1)	N4—C13—C12	123.5 (3)
N1—Zn1—N6	98.8 (1)	N4—C14—C15	124.9 (3)
N2—Zn1—N3	74.8 (1)	C14—C15—C11	119.4 (3)
N2—Zn1—N5	119.2 (1)	N3—C16—C17	122.3 (3)
N2—Zn1—N6	130.5 (1)	N3—C16—C10	114.3 (2)
N3—Zn1—N5	97.2 (1)	C17—C16—C10	123.5 (3)
N3—Zn1—N6	99.0 (1)	C16—C17—C18	118.5 (3)
N5—Zn1—N6	110.3 (1)	C19—C18—C17	119.2 (3)
C1—N1—C5	118.1 (3)	C20—C19—C18	118.9 (3)
C1—N1—Zn1	124.8 (2)	N3—C20—C19	122.8 (4)
C5—N1—Zn1	117.1 (2)	N5—C21—S1	179.1 (4)
C6—N2—C10	120.2 (2)	N6—C22—S2	179.7 (3)
C6—N2—Zn1	119.7 (2)	N1—C1—H1	118.4
C10—N2—Zn1	120.0 (2)	C2—C1—H1	118.4
C20—N3—C16	118.3 (3)	C1—C2—H2	120.7
C20—N3—Zn1	125.1 (2)	C3—C2—H2	120.7
C16—N3—Zn1	116.6 (2)	C2—C3—H3	120.2
C14—N4—C13	115.7 (3)	C4—C3—H3	120.2
C21—N5—Zn1	157.2 (3)	C5—C4—H4	120.7
C22—N6—Zn1	175.8 (3)	C3—C4—H4	120.7
N1—C1—C2	123.3 (3)	C6—C7—H7	120.1
C1—C2—C3	118.6 (3)	C8—C7—H7	120.1
C2—C3—C4	119.6 (3)	C10—C9—H9	119.9
C5—C4—C3	118.5 (3)	C8—C9—H9	119.9
N1—C5—C4	121.9 (3)	C11—C12—H12	119.6
N1—C5—C6	113.9 (2)	C13—C12—H12	119.6
C4—C5—C6	124.1 (2)	N4—C13—H13	118.3
N2—C6—C7	121.4 (2)	C12—C13—H13	118.3
N2—C6—C5	114.2 (2)	N4—C14—H14	117.6
C7—C6—C5	124.3 (2)	C15—C14—H14	117.6
C6—C7—C8	119.7 (3)	C14—C15—H15	120.3
C7—C8—C9	117.5 (3)	C11—C15—H15	120.3
C7—C8—C11	120.8 (3)	C16—C17—H17	120.7
C9—C8—C11	121.7 (2)	C18—C17—H17	120.7
C10—C9—C8	120.3 (3)	C19—C18—H18	120.4
N2—C10—C9	120.9 (2)	C17—C18—H18	120.4
N2—C10—C16	114.3 (2)	C20—C19—H19	120.5
C9—C10—C16	124.8 (3)	C18—C19—H19	120.5
C12—C11—C15	115.7 (3)	N3—C20—H20	118.6
C12—C11—C8	122.4 (2)	C19—C20—H20	118.6
N6—Zn1—N1—C1	50.2 (3)	C10—N2—C6—C5	178.0 (2)
N5—Zn1—N1—C1	−62.2 (3)	Zn1—N2—C6—C5	2.2 (3)
N2—Zn1—N1—C1	179.9 (3)	N1—C5—C6—N2	−4.5 (4)
N3—Zn1—N1—C1	175.2 (2)	C4—C5—C6—N2	176.0 (3)
N6—Zn1—N1—C5	−132.5 (2)	N1—C5—C6—C7	174.6 (3)
N5—Zn1—N1—C5	115.0 (2)	C4—C5—C6—C7	−4.9 (5)
N2—Zn1—N1—C5	−2.8 (2)	N2—C6—C7—C8	0.7 (4)
N3—Zn1—N1—C5	−7.5 (3)	C5—C6—C7—C8	−178.3 (3)
N6—Zn1—N2—C6	88.9 (2)	C6—C7—C8—C9	0.3 (4)
N5—Zn1—N2—C6	−92.5 (2)	C6—C7—C8—C11	−179.1 (2)
N1—Zn1—N2—C6	0.2 (2)	C7—C8—C9—C10	−0.9 (4)
N3—Zn1—N2—C6	177.7 (2)	C11—C8—C9—C10	178.4 (2)
N6—Zn1—N2—C10	−87.0 (2)	C6—N2—C10—C9	0.5 (4)
N5—Zn1—N2—C10	91.7 (2)	Zn1—N2—C10—C9	176.3 (2)
N1—Zn1—N2—C10	−175.7 (2)	C6—N2—C10—C16	−178.9 (2)
N3—Zn1—N2—C10	1.9 (2)	Zn1—N2—C10—C16	−3.1 (3)
N6—Zn1—N3—C20	−52.0 (3)	C8—C9—C10—N2	0.6 (4)
N5—Zn1—N3—C20	59.9 (3)	C8—C9—C10—C16	179.8 (2)
N2—Zn1—N3—C20	178.3 (3)	C7—C8—C11—C12	−5.4 (4)
N1—Zn1—N3—C20	−177.0 (2)	C9—C8—C11—C12	175.2 (3)
N6—Zn1—N3—C16	129.4 (2)	C7—C8—C11—C15	175.5 (3)
N5—Zn1—N3—C16	−118.6 (2)	C9—C8—C11—C15	−3.8 (4)
N2—Zn1—N3—C16	−0.2 (2)	C15—C11—C12—C13	−0.2 (5)
N1—Zn1—N3—C16	4.5 (3)	C8—C11—C12—C13	−179.3 (3)
N6—Zn1—N5—C21	−8.9 (8)	C14—N4—C13—C12	−0.9 (6)
N2—Zn1—N5—C21	172.1 (7)	C11—C12—C13—N4	0.6 (6)
N1—Zn1—N5—C21	94.2 (8)	C13—N4—C14—C15	0.7 (6)
N3—Zn1—N5—C21	−111.3 (8)	N4—C14—C15—C11	−0.3 (6)
N5—Zn1—N6—C22	67 (4)	C12—C11—C15—C14	0.0 (5)
N2—Zn1—N6—C22	−114 (4)	C8—C11—C15—C14	179.1 (3)
N1—Zn1—N6—C22	−37 (4)	C20—N3—C16—C17	−0.5 (4)
N3—Zn1—N6—C22	168 (4)	Zn1—N3—C16—C17	178.2 (2)
C5—N1—C1—C2	−1.1 (5)	C20—N3—C16—C10	−179.9 (2)
Zn1—N1—C1—C2	176.1 (3)	Zn1—N3—C16—C10	−1.2 (3)
N1—C1—C2—C3	−0.2 (6)	N2—C10—C16—N3	2.7 (3)
C1—C2—C3—C4	1.1 (6)	C9—C10—C16—N3	−176.6 (2)
C2—C3—C4—C5	−0.6 (5)	N2—C10—C16—C17	−176.7 (2)
C1—N1—C5—C4	1.7 (4)	C9—C10—C16—C17	4.0 (4)
Zn1—N1—C5—C4	−175.8 (2)	N3—C16—C17—C18	1.0 (4)
C1—N1—C5—C6	−177.8 (3)	C10—C16—C17—C18	−179.7 (3)
Zn1—N1—C5—C6	4.7 (3)	C16—C17—C18—C19	−1.1 (5)
C3—C4—C5—N1	−0.8 (5)	C17—C18—C19—C20	0.8 (5)
C3—C4—C5—C6	178.6 (3)	C16—N3—C20—C19	0.1 (5)
C10—N2—C6—C7	−1.1 (4)	Zn1—N3—C20—C19	−178.4 (3)
Zn1—N2—C6—C7	−177.0 (2)	C18—C19—C20—N3	−0.3 (5)