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In the title compound, [Zn(NCS)2(C6H16N2)], the ZnII atom is coordinated by two N atoms of N,N-diethyl­ethane-1,2-diamine and by another two N atoms from two terminal thio­cyanate ligands in a slightly distorted tetra­hedral geometry. In the crystal structure, mol­ecules are linked through inter­molecular N—H...S hydrogen bonds, forming chains running along the b axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052457/ci2244sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052457/ci2244Isup2.hkl
Contains datablock I

CCDC reference: 633655

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.033
  • wR factor = 0.083
  • Data-to-parameter ratio = 21.3

checkCIF/PLATON results

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Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - C7 .. 5.60 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 - C8 .. 6.41 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 4 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); 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.

(N,N-Diethylethane-1,2-diamine)dithiocyanatozinc(II) top
Crystal data top
[Zn(NCS)2(C6H16N2)]F(000) = 616
Mr = 297.74Dx = 1.469 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2929 reflections
a = 9.451 (1) Åθ = 2.7–24.7°
b = 10.574 (1) ŵ = 2.11 mm1
c = 13.716 (2) ÅT = 298 K
β = 100.869 (2)°Block, colourless
V = 1346.1 (3) Å30.23 × 0.21 × 0.18 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3065 independent reflections
Radiation source: fine-focus sealed tube2319 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.642, Tmax = 0.703k = 1313
11271 measured reflectionsl = 1717
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0383P)2 + 0.1533P]
where P = (Fo2 + 2Fc2)/3
3065 reflections(Δ/σ)max = 0.001
144 parametersΔρmax = 0.40 e Å3
3 restraintsΔρmin = 0.31 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
Zn10.90861 (3)0.25448 (2)0.233353 (19)0.04124 (11)
S11.21730 (8)0.03393 (7)0.06362 (6)0.0620 (2)
S20.68739 (10)0.61238 (8)0.07329 (7)0.0889 (3)
N10.74173 (19)0.13947 (17)0.25878 (13)0.0405 (4)
N20.9787 (3)0.2639 (2)0.38192 (17)0.0536 (6)
N31.0371 (2)0.1717 (2)0.15975 (15)0.0538 (5)
N40.8354 (3)0.4115 (2)0.17236 (16)0.0564 (6)
C10.8947 (3)0.1672 (3)0.42433 (18)0.0632 (8)
H1A0.89340.18750.49310.076*
H1B0.93970.08510.42230.076*
C20.7438 (3)0.1629 (3)0.36648 (18)0.0580 (7)
H2A0.69100.09620.39250.070*
H2B0.69610.24250.37420.070*
C30.7721 (3)0.0043 (2)0.2396 (2)0.0519 (6)
H3A0.86290.01880.28160.062*
H3B0.78440.00350.17120.062*
C40.6580 (4)0.0906 (3)0.2572 (3)0.0824 (10)
H4A0.64740.08690.32540.124*
H4B0.68700.17430.24220.124*
H4C0.56770.07040.21500.124*
C50.6009 (3)0.1817 (3)0.1991 (2)0.0573 (7)
H5A0.58620.27010.21320.069*
H5B0.52400.13360.21930.069*
C60.5919 (3)0.1658 (3)0.0889 (2)0.0719 (8)
H6A0.67590.20200.07000.108*
H6B0.50740.20790.05400.108*
H6C0.58670.07740.07260.108*
C71.1128 (3)0.1139 (2)0.12074 (17)0.0422 (5)
C80.7729 (3)0.4954 (2)0.13182 (19)0.0495 (6)
H2C1.0719 (13)0.247 (2)0.400 (2)0.080*
H2D0.959 (3)0.3402 (15)0.402 (2)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.04673 (18)0.04008 (17)0.03831 (17)0.00027 (12)0.01156 (12)0.00111 (11)
S10.0605 (4)0.0634 (4)0.0682 (5)0.0093 (3)0.0280 (4)0.0024 (4)
S20.0917 (6)0.0588 (5)0.1005 (7)0.0167 (4)0.0222 (5)0.0097 (4)
N10.0411 (11)0.0396 (10)0.0430 (11)0.0018 (8)0.0138 (9)0.0035 (8)
N20.0639 (15)0.0516 (14)0.0432 (12)0.0035 (11)0.0047 (11)0.0058 (10)
N30.0534 (13)0.0614 (14)0.0503 (13)0.0052 (11)0.0195 (10)0.0003 (11)
N40.0740 (15)0.0438 (12)0.0525 (13)0.0058 (11)0.0149 (11)0.0056 (10)
C10.092 (2)0.0640 (18)0.0338 (14)0.0122 (16)0.0128 (14)0.0030 (12)
C20.0736 (19)0.0600 (17)0.0477 (15)0.0096 (14)0.0299 (14)0.0067 (13)
C30.0519 (16)0.0409 (13)0.0630 (17)0.0012 (11)0.0114 (13)0.0063 (11)
C40.090 (2)0.0518 (18)0.110 (3)0.0218 (16)0.030 (2)0.0035 (17)
C50.0425 (14)0.0589 (17)0.0723 (19)0.0099 (13)0.0155 (13)0.0025 (14)
C60.0520 (17)0.094 (2)0.0643 (19)0.0035 (17)0.0023 (14)0.0088 (17)
C70.0409 (13)0.0458 (13)0.0398 (13)0.0047 (11)0.0073 (10)0.0049 (11)
C80.0560 (16)0.0457 (15)0.0458 (14)0.0060 (12)0.0068 (12)0.0045 (11)
Geometric parameters (Å, º) top
Zn1—N41.928 (2)C1—H1B0.97
Zn1—N31.929 (2)C2—H2A0.97
Zn1—N22.023 (2)C2—H2B0.97
Zn1—N12.0727 (18)C3—C41.525 (4)
S1—C71.611 (3)C3—H3A0.97
S2—C81.607 (3)C3—H3B0.97
N1—C31.491 (3)C4—H4A0.96
N1—C51.494 (3)C4—H4B0.96
N1—C21.494 (3)C4—H4C0.96
N2—C11.479 (3)C5—C61.507 (4)
N2—H2C0.887 (10)C5—H5A0.97
N2—H2D0.884 (19)C5—H5B0.97
N3—C71.147 (3)C6—H6A0.96
N4—C81.149 (3)C6—H6B0.96
C1—C21.497 (4)C6—H6C0.96
C1—H1A0.97
N4—Zn1—N3111.93 (9)N1—C2—H2B109.4
N4—Zn1—N2114.65 (9)C1—C2—H2B109.4
N3—Zn1—N2115.51 (10)H2A—C2—H2B108.0
N4—Zn1—N1110.86 (8)N1—C3—C4115.9 (2)
N3—Zn1—N1113.33 (8)N1—C3—H3A108.3
N2—Zn1—N188.54 (8)C4—C3—H3A108.3
C3—N1—C5111.79 (19)N1—C3—H3B108.3
C3—N1—C2111.49 (19)C4—C3—H3B108.3
C5—N1—C2109.66 (19)H3A—C3—H3B107.4
C3—N1—Zn1110.78 (14)C3—C4—H4A109.5
C5—N1—Zn1111.11 (15)C3—C4—H4B109.5
C2—N1—Zn1101.57 (14)H4A—C4—H4B109.5
C1—N2—Zn1105.31 (15)C3—C4—H4C109.5
C1—N2—H2C109 (2)H4A—C4—H4C109.5
Zn1—N2—H2C113 (2)H4B—C4—H4C109.5
C1—N2—H2D111 (2)N1—C5—C6113.1 (2)
Zn1—N2—H2D108.3 (19)N1—C5—H5A109.0
H2C—N2—H2D110.1 (19)C6—C5—H5A109.0
C7—N3—Zn1174.4 (2)N1—C5—H5B109.0
C8—N4—Zn1169.8 (2)C6—C5—H5B109.0
N2—C1—C2109.9 (2)H5A—C5—H5B107.8
N2—C1—H1A109.7C5—C6—H6A109.5
C2—C1—H1A109.7C5—C6—H6B109.5
N2—C1—H1B109.7H6A—C6—H6B109.5
C2—C1—H1B109.7C5—C6—H6C109.5
H1A—C1—H1B108.2H6A—C6—H6C109.5
N1—C2—C1111.3 (2)H6B—C6—H6C109.5
N1—C2—H2A109.4N3—C7—S1178.7 (2)
C1—C2—H2A109.4N4—C8—S2178.8 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2C···S2i0.89 (1)2.65 (1)3.489 (3)158 (2)
N2—H2D···S1ii0.88 (2)2.74 (1)3.558 (2)155 (2)
Symmetry codes: (i) x+2, y1/2, z+1/2; (ii) x+2, y+1/2, z+1/2.
 

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