Bis(3-amino­pyridine-κN)diisothio­cyanato­zinc(II)

In the title compound, [Zn(NCS)₂(C₅H₆N₂)₂], the Zn atom adopts a distorted tetra­hedral coordination geometry and is bonded to two N atoms from thio­cyanate anions and two pyridyl N atoms. The Zn atom and the two thio­cyanate ligands are located on a mirror plane. The crystal structure is stabilized by N—H...S hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.029
• wR factor = 0.087
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.92
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A    ..  S2      ..       3.01 Ang.

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.917
            Tmax scaled      0.494 Tmin scaled      0.450

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis(3-aminopyridine-κN)diisothiocyanatozinc(II)

Crystal data

[Zn(NCS)2(C5H6N2)2]	Dx = 1.543 Mg m^−3
Mr = 369.77	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 2672 reflections
a = 10.174 (3) Å	θ = 2.3–24.3°
b = 12.312 (3) Å	µ = 1.81 mm^−1
c = 12.711 (4) Å	T = 298 K
V = 1592.2 (8) Å^3	Rod, colorless
Z = 4	0.46 × 0.43 × 0.39 mm
F(000) = 752

Data collection

Bruker SMART APEX CCD area-detector diffractometer	1469 independent reflections
Radiation source: fine-focus sealed tube	1107 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→11
Tmin = 0.491, Tmax = 0.539	k = −14→10
7856 measured reflections	l = −14→15

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.087	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0433P)^2 + 0.5218P] where P = (Fo^2 + 2Fc^2)/3
1469 reflections	(Δ/σ)max < 0.001
106 parameters	Δρmax = 0.20 e Å^−3
2 restraints	Δρmin = −0.42 e Å^−3

Special details

Experimental. Selected FT–IR (KBr, cm^-1): υ(SCN^-1) 2112 (s), 2091 (s).

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 (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.63246 (4)	0.7500	0.71922 (3)	0.04513 (18)
N1	0.5234 (2)	0.61425 (16)	0.73663 (16)	0.0428 (5)
N2	0.3428 (3)	0.4845 (2)	0.9495 (2)	0.0711 (8)
H2A	0.3636	0.5267	1.0008	0.085*
H2B	0.2919	0.4299	0.9604	0.085*
N3	0.7441 (3)	0.7500	0.8441 (3)	0.0582 (9)
N4	0.7142 (3)	0.7500	0.5820 (3)	0.0557 (8)
S1	0.86459 (11)	0.7500	1.04013 (9)	0.0612 (3)
S2	0.86821 (11)	0.7500	0.40309 (9)	0.0675 (3)
C1	0.4728 (2)	0.5917 (2)	0.8316 (2)	0.0447 (6)
H1	0.4940	0.6373	0.8875	0.054*
C2	0.3905 (3)	0.5041 (2)	0.8509 (2)	0.0479 (7)
C3	0.3630 (3)	0.4360 (3)	0.7657 (2)	0.0608 (8)
H3	0.3092	0.3756	0.7744	0.073*
C4	0.4161 (3)	0.4590 (3)	0.6694 (2)	0.0635 (8)
H4	0.3981	0.4143	0.6122	0.076*
C5	0.4957 (3)	0.5477 (2)	0.6571 (2)	0.0531 (7)
H5	0.5315	0.5619	0.5912	0.064*
C6	0.7931 (3)	0.7500	0.9260 (3)	0.0443 (8)
C7	0.7765 (4)	0.7500	0.5068 (3)	0.0424 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0434 (3)	0.0453 (3)	0.0468 (3)	0.000	0.0059 (2)	0.000
N1	0.0424 (12)	0.0410 (12)	0.0450 (12)	0.0029 (9)	0.0039 (10)	0.0006 (10)
N2	0.097 (2)	0.0605 (17)	0.0560 (16)	−0.0259 (15)	0.0146 (14)	0.0051 (13)
N3	0.049 (2)	0.065 (2)	0.060 (2)	0.000	−0.0049 (18)	0.000
N4	0.052 (2)	0.061 (2)	0.054 (2)	0.000	0.0100 (17)	0.000
S1	0.0632 (7)	0.0630 (7)	0.0572 (6)	0.000	−0.0095 (5)	0.000
S2	0.0713 (8)	0.0836 (8)	0.0475 (6)	0.000	0.0173 (5)	0.000
C1	0.0488 (14)	0.0404 (14)	0.0448 (14)	0.0014 (12)	−0.0008 (12)	−0.0020 (12)
C2	0.0544 (17)	0.0393 (15)	0.0501 (16)	−0.0016 (12)	0.0025 (13)	0.0036 (12)
C3	0.073 (2)	0.0457 (17)	0.0635 (19)	−0.0134 (14)	−0.0010 (16)	0.0007 (15)
C4	0.081 (2)	0.0546 (18)	0.0548 (18)	−0.0089 (17)	−0.0040 (16)	−0.0146 (15)
C5	0.0620 (18)	0.0533 (17)	0.0439 (16)	0.0029 (14)	0.0049 (13)	−0.0056 (14)
C6	0.036 (2)	0.038 (2)	0.058 (2)	0.000	0.0032 (16)	0.000
C7	0.044 (2)	0.0399 (19)	0.0431 (19)	0.000	−0.0008 (14)	0.000

Geometric parameters (Å, º)

Zn1—N4	1.932 (3)	S1—C6	1.623 (4)
Zn1—N3	1.952 (4)	S2—C7	1.615 (4)
Zn1—N1	2.018 (2)	C1—C2	1.387 (4)
Zn1—N1^i	2.018 (2)	C1—H1	0.9300
N1—C5	1.332 (3)	C2—C3	1.398 (4)
N1—C1	1.342 (3)	C3—C4	1.368 (4)
N2—C2	1.366 (4)	C3—H3	0.9300
N2—H2A	0.8600	C4—C5	1.368 (4)
N2—H2B	0.8600	C4—H4	0.9300
N3—C6	1.154 (5)	C5—H5	0.9300
N4—C7	1.147 (5)
N4—Zn1—N3	118.92 (15)	C2—C1—H1	118.3
N4—Zn1—N1	109.61 (8)	N2—C2—C1	121.0 (3)
N3—Zn1—N1	103.33 (8)	N2—C2—C3	122.3 (3)
N4—Zn1—N1^i	109.61 (8)	C1—C2—C3	116.8 (3)
N3—Zn1—N1^i	103.33 (8)	C4—C3—C2	119.4 (3)
N1—Zn1—N1^i	111.82 (12)	C4—C3—H3	120.3
C5—N1—C1	118.3 (2)	C2—C3—H3	120.3
C5—N1—Zn1	122.87 (18)	C3—C4—C5	120.1 (3)
C1—N1—Zn1	118.74 (17)	C3—C4—H4	119.9
C2—N2—H2A	120.0	C5—C4—H4	119.9
C2—N2—H2B	120.0	N1—C5—C4	122.0 (3)
H2A—N2—H2B	120.0	N1—C5—H5	119.0
C6—N3—Zn1	170.1 (3)	C4—C5—H5	119.0
C7—N4—Zn1	172.0 (3)	N3—C6—S1	179.0 (4)
N1—C1—C2	123.5 (2)	N4—C7—S2	178.2 (4)
N1—C1—H1	118.3

Symmetry code: (i) x, −y+3/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2B···S1^ii	0.86	2.73	3.578 (3)	170
N2—H2A···S2^iii	0.86	3.01	3.777 (3)	150

Symmetry codes: (ii) −x+1, −y+1, −z+2; (iii) x−1/2, y, −z+3/2.