Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title compound, [Zn(NCS)2(C10H15N3)], is a mononuclear zinc(II) complex. The mol­ecule is isostructural with the analogous copper(II) compound [Yue, Xu, Shi & Feng (2005). Acta Cryst. E61, m693-m694]. The Zn atom exhibits a square pyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035300/sj6146sup1.cif
Contains datablocks world, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035300/sj6146Isup2.hkl
Contains datablock I

CCDC reference: 293986

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.039
  • wR factor = 0.117
  • Data-to-parameter ratio = 20.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 6.48
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 58 ZN1 -N4 -C11 -S1 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 59 ZN1 -N5 -C12 -S2 7.00 0.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 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 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 2 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: 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.

(I) top
Crystal data top
[Zn(C10H15N3)(NCS)2]F(000) = 736
Mr = 358.78Dx = 1.461 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5567 reflections
a = 10.221 (1) Åθ = 2.4–25.1°
b = 15.054 (2) ŵ = 1.76 mm1
c = 10.600 (1) ÅT = 295 K
β = 91.190 (1)°Block, yellow
V = 1630.6 (3) Å30.22 × 0.13 × 0.11 mm
Z = 4
Data collection top
Bruker APEX SMART CCD area-detector
diffractometer
3732 independent reflections
Radiation source: fine-focus sealed tube2795 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.698, Tmax = 0.830k = 1919
18260 measured reflectionsl = 1313
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.117H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0616P)2 + 0.5292P]
where P = (Fo2 + 2Fc2)/3
3732 reflections(Δ/σ)max < 0.001
183 parametersΔρmax = 1.07 e Å3
0 restraintsΔρmin = 0.17 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
Zn10.41925 (3)0.58512 (2)0.21473 (3)0.05834 (14)
S10.40355 (11)0.78489 (7)0.55360 (10)0.0904 (3)
S20.82910 (9)0.45718 (7)0.27213 (11)0.0936 (3)
N10.4421 (2)0.69445 (17)0.0782 (2)0.0630 (6)
N20.2540 (2)0.57844 (16)0.1004 (2)0.0651 (6)
N30.3291 (2)0.45855 (16)0.2775 (2)0.0645 (6)
N40.3971 (3)0.66032 (19)0.3642 (3)0.0820 (8)
N50.5992 (3)0.5405 (2)0.2057 (3)0.0881 (9)
C10.5402 (4)0.7506 (2)0.0660 (3)0.0816 (9)
H10.61180.74580.12120.098*
C20.5409 (5)0.8157 (3)0.0246 (4)0.0947 (11)
H20.61190.85410.03010.114*
C30.4385 (5)0.8237 (3)0.1052 (4)0.0939 (11)
H30.43790.86700.16770.113*
C40.3339 (4)0.7662 (2)0.0936 (3)0.0845 (10)
H40.26110.77070.14740.101*
C50.3397 (3)0.70239 (19)0.0013 (3)0.0616 (7)
C60.2368 (3)0.6369 (2)0.0180 (3)0.0699 (8)
H60.15980.63860.03010.084*
C70.1603 (3)0.5087 (3)0.1248 (4)0.0865 (10)
H7A0.16820.46180.06260.104*
H7B0.07210.53220.11930.104*
C80.1876 (3)0.4721 (2)0.2555 (4)0.0856 (10)
H8A0.15460.51310.31790.103*
H8B0.14220.41600.26500.103*
C90.3763 (4)0.3838 (3)0.2012 (4)0.1017 (12)
H9A0.46610.37160.22340.153*
H9B0.36950.39890.11330.153*
H9C0.32410.33210.21710.153*
C100.3579 (5)0.4398 (3)0.4101 (4)0.1070 (13)
H10A0.32740.48810.46090.160*
H10B0.45070.43310.42270.160*
H10C0.31460.38600.43410.160*
C110.4013 (3)0.7125 (2)0.4416 (3)0.0626 (7)
C120.6948 (3)0.5066 (2)0.2332 (3)0.0643 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0497 (2)0.0671 (2)0.0579 (2)0.00443 (14)0.00659 (13)0.00208 (14)
S10.1009 (7)0.0841 (6)0.0860 (6)0.0044 (5)0.0045 (5)0.0265 (5)
S20.0648 (5)0.0947 (7)0.1204 (8)0.0217 (5)0.0197 (5)0.0157 (6)
N10.0597 (14)0.0684 (15)0.0608 (14)0.0014 (11)0.0018 (11)0.0030 (11)
N20.0554 (13)0.0710 (15)0.0684 (15)0.0007 (11)0.0104 (11)0.0061 (12)
N30.0626 (14)0.0590 (13)0.0720 (15)0.0058 (11)0.0039 (11)0.0006 (11)
N40.105 (2)0.0787 (17)0.0622 (16)0.0043 (16)0.0100 (14)0.0096 (14)
N50.0506 (15)0.100 (2)0.113 (2)0.0132 (14)0.0013 (14)0.0179 (18)
C10.079 (2)0.086 (2)0.080 (2)0.0099 (18)0.0037 (17)0.0055 (18)
C20.117 (3)0.080 (2)0.087 (3)0.019 (2)0.011 (2)0.006 (2)
C30.133 (4)0.075 (2)0.075 (2)0.008 (2)0.013 (2)0.0113 (18)
C40.102 (3)0.086 (2)0.0645 (19)0.023 (2)0.0112 (17)0.0028 (17)
C50.0675 (17)0.0657 (16)0.0516 (15)0.0151 (14)0.0014 (12)0.0063 (13)
C60.0602 (17)0.084 (2)0.0643 (18)0.0126 (15)0.0168 (13)0.0107 (16)
C70.0602 (18)0.087 (2)0.112 (3)0.0105 (17)0.0185 (18)0.000 (2)
C80.064 (2)0.080 (2)0.113 (3)0.0038 (16)0.0166 (18)0.000 (2)
C90.095 (3)0.076 (2)0.134 (4)0.010 (2)0.009 (2)0.026 (2)
C100.131 (4)0.098 (3)0.092 (3)0.008 (3)0.000 (3)0.026 (2)
C110.0666 (17)0.0619 (16)0.0589 (16)0.0010 (13)0.0081 (13)0.0021 (14)
C120.0512 (15)0.0676 (17)0.0742 (19)0.0040 (13)0.0023 (13)0.0011 (14)
Geometric parameters (Å, º) top
Zn1—N51.962 (3)C2—H20.9300
Zn1—N41.964 (3)C3—C41.383 (6)
Zn1—N22.061 (2)C3—H30.9300
Zn1—N12.207 (3)C4—C51.371 (5)
Zn1—N32.224 (3)C4—H40.9300
S1—C111.611 (3)C5—C61.459 (4)
S2—C121.608 (3)C6—H60.9300
N1—C11.320 (4)C7—C81.511 (5)
N1—C51.335 (4)C7—H7A0.9700
N2—C61.250 (4)C7—H7B0.9700
N2—C71.448 (4)C8—H8A0.9700
N3—C101.458 (5)C8—H8B0.9700
N3—C91.473 (4)C9—H9A0.9600
N3—C81.475 (4)C9—H9B0.9600
N4—C111.136 (4)C9—H9C0.9600
N5—C121.135 (4)C10—H10A0.9600
C1—C21.373 (5)C10—H10B0.9600
C1—H10.9300C10—H10C0.9600
C2—C31.343 (6)
N5—Zn1—N4111.14 (14)C5—C4—H4120.7
N5—Zn1—N2135.41 (13)C3—C4—H4120.7
N4—Zn1—N2113.31 (12)N1—C5—C4122.3 (3)
N5—Zn1—N196.39 (11)N1—C5—C6114.1 (3)
N4—Zn1—N196.59 (11)C4—C5—C6123.6 (3)
N2—Zn1—N175.35 (10)N2—C6—C5118.9 (3)
N5—Zn1—N396.65 (11)N2—C6—H6120.6
N4—Zn1—N3101.36 (11)C5—C6—H6120.6
N2—Zn1—N378.16 (10)N2—C7—C8108.6 (3)
N1—Zn1—N3152.25 (9)N2—C7—H7A110.0
C1—N1—C5117.9 (3)C8—C7—H7A110.0
C1—N1—Zn1129.2 (2)N2—C7—H7B110.0
C5—N1—Zn1112.9 (2)C8—C7—H7B110.0
C6—N2—C7123.5 (3)H7A—C7—H7B108.4
C6—N2—Zn1118.6 (2)N3—C8—C7110.9 (3)
C7—N2—Zn1117.8 (2)N3—C8—H8A109.5
C10—N3—C9108.7 (3)C7—C8—H8A109.5
C10—N3—C8110.9 (3)N3—C8—H8B109.5
C9—N3—C8110.5 (3)C7—C8—H8B109.5
C10—N3—Zn1112.2 (2)H8A—C8—H8B108.0
C9—N3—Zn1110.4 (2)N3—C9—H9A109.5
C8—N3—Zn1104.19 (19)N3—C9—H9B109.5
C11—N4—Zn1167.9 (3)H9A—C9—H9B109.5
C12—N5—Zn1160.7 (3)N3—C9—H9C109.5
N1—C1—C2122.7 (4)H9A—C9—H9C109.5
N1—C1—H1118.6H9B—C9—H9C109.5
C2—C1—H1118.6N3—C10—H10A109.5
C3—C2—C1119.6 (4)N3—C10—H10B109.5
C3—C2—H2120.2H10A—C10—H10B109.5
C1—C2—H2120.2N3—C10—H10C109.5
C2—C3—C4118.8 (3)H10A—C10—H10C109.5
C2—C3—H3120.6H10B—C10—H10C109.5
C4—C3—H3120.6N4—C11—S1178.2 (3)
C5—C4—C3118.7 (3)N5—C12—S2179.2 (3)
N5—Zn1—N1—C142.1 (3)N1—Zn1—N4—C1140.8 (13)
N4—Zn1—N1—C170.1 (3)N3—Zn1—N4—C11160.4 (13)
N2—Zn1—N1—C1177.5 (3)N4—Zn1—N5—C1255.3 (10)
N3—Zn1—N1—C1159.7 (3)N2—Zn1—N5—C12129.5 (9)
N5—Zn1—N1—C5137.9 (2)N1—Zn1—N5—C12155.0 (10)
N4—Zn1—N1—C5109.9 (2)N3—Zn1—N5—C1249.6 (10)
N2—Zn1—N1—C52.56 (19)C5—N1—C1—C20.3 (5)
N3—Zn1—N1—C520.3 (3)Zn1—N1—C1—C2179.8 (3)
N5—Zn1—N2—C688.6 (3)N1—C1—C2—C30.1 (6)
N4—Zn1—N2—C686.6 (3)C1—C2—C3—C40.7 (6)
N1—Zn1—N2—C64.4 (2)C2—C3—C4—C50.9 (5)
N3—Zn1—N2—C6176.0 (3)C1—N1—C5—C40.0 (4)
N5—Zn1—N2—C794.8 (3)Zn1—N1—C5—C4180.0 (2)
N4—Zn1—N2—C790.1 (3)C1—N1—C5—C6179.2 (3)
N1—Zn1—N2—C7179.0 (3)Zn1—N1—C5—C60.8 (3)
N3—Zn1—N2—C77.3 (2)C3—C4—C5—N10.6 (5)
N5—Zn1—N3—C1075.3 (3)C3—C4—C5—C6178.6 (3)
N4—Zn1—N3—C1037.9 (3)C7—N2—C6—C5178.0 (3)
N2—Zn1—N3—C10149.6 (3)Zn1—N2—C6—C55.5 (4)
N1—Zn1—N3—C10167.2 (3)N1—C5—C6—N23.0 (4)
N5—Zn1—N3—C946.0 (3)C4—C5—C6—N2176.3 (3)
N4—Zn1—N3—C9159.2 (3)C6—N2—C7—C8159.8 (3)
N2—Zn1—N3—C989.0 (2)Zn1—N2—C7—C816.6 (4)
N1—Zn1—N3—C971.5 (3)C10—N3—C8—C7169.0 (3)
N5—Zn1—N3—C8164.6 (2)C9—N3—C8—C770.4 (4)
N4—Zn1—N3—C882.2 (2)Zn1—N3—C8—C748.1 (3)
N2—Zn1—N3—C829.6 (2)N2—C7—C8—N344.2 (4)
N1—Zn1—N3—C847.1 (3)Zn1—N4—C11—S1180 (100)
N5—Zn1—N4—C1158.7 (13)Zn1—N5—C12—S266 (24)
N2—Zn1—N4—C11117.7 (13)
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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