Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805039334/sj6165sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805039334/sj6165Isup2.hkl |
CCDC reference: 296655
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.043
- wR factor = 0.124
- Data-to-parameter ratio = 23.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 28.28 From the CIF: _diffrn_reflns_theta_full 28.28 From the CIF: _reflns_number_total 4480 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4740 Completeness (_total/calc) 94.51% PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 - S4 .. 8.79 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.450 0.819 Tmin(prime) and Tmax expected: 0.592 0.773 RR(prime) = 0.718 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Carbon disulfide was added to an ethanolic solution of 4-methylpiperidine with constant stirring at 273 K. After 2 h, an ethanolic solution of zinc chloride was added. [Please give brief details of quantities and volumes or concentrations] The mixture was stirred vigorously and set aside. The solid which formed was isolated, washed with an excess of ethanol and recrystallized from a dichloromethane–methanol (1/1) mixture.
All H atoms bound to carbon were refined using a riding model, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C) for aromatic H, C—H = 0.97 Å and Uiso(H) = 1.2Ueq(C) for CH2, and C—H = 0.96 Å and Uiso(H) = 1.5Ueq(C) for CH3.
Data collection: CrysAlis RED [Or CCD?] (Oxford Diffraction, 2004); cell refinement: CrysAlis RED; data reduction: CrysAlis RED; program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
Fig. 1. The structure of (I), showing the atom-numbering scheme and with displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x, 2 − y, −z.] |
[Zn2(C7H12NS2)4] | Z = 1 |
Mr = 827.92 | F(000) = 432 |
Triclinic, P1 | Dx = 1.438 Mg m−3 |
Hall symbol: -P 1 | Melting point: 511 K |
a = 8.1806 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.4347 (11) Å | Cell parameters from 194 reflections |
c = 11.9679 (12) Å | θ = 4.2–29.4° |
α = 108.808 (9)° | µ = 1.72 mm−1 |
β = 107.28 (1)° | T = 293 K |
γ = 101.583 (9)° | Prism, colourless |
V = 955.9 (2) Å3 | 0.3 × 0.2 × 0.15 mm |
Oxford Diffraction Xcalibur2 CCD diffractometer | 4480 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 3095 reflections with I > 2sσ(I) |
Graphite monochromator | Rint = 0.020 |
Detector resolution: 8.6225 pixels mm-1 | θmax = 28.3°, θmin = 4.2° |
ω/2θ scans | h = −10→10 |
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2004) | k = −15→14 |
Tmin = 0.450, Tmax = 0.819 | l = −13→15 |
7446 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0674P)2 + 0.1131P] where P = (Fo2 + 2Fc2)/3 |
4480 reflections | (Δ/σ)max < 0.001 |
192 parameters | Δρmax = 0.61 e Å−3 |
0 restraints | Δρmin = −0.34 e Å−3 |
[Zn2(C7H12NS2)4] | γ = 101.583 (9)° |
Mr = 827.92 | V = 955.9 (2) Å3 |
Triclinic, P1 | Z = 1 |
a = 8.1806 (10) Å | Mo Kα radiation |
b = 11.4347 (11) Å | µ = 1.72 mm−1 |
c = 11.9679 (12) Å | T = 293 K |
α = 108.808 (9)° | 0.3 × 0.2 × 0.15 mm |
β = 107.28 (1)° |
Oxford Diffraction Xcalibur2 CCD diffractometer | 4480 independent reflections |
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2004) | 3095 reflections with I > 2sσ(I) |
Tmin = 0.450, Tmax = 0.819 | Rint = 0.020 |
7446 measured reflections |
R[F2 > 2σ(F2)] = 0.043 | 0 restraints |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 1.06 | Δρmax = 0.61 e Å−3 |
4480 reflections | Δρmin = −0.34 e Å−3 |
192 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.05714 (5) | 1.01640 (4) | 0.16884 (3) | 0.04582 (14) | |
S1 | 0.25445 (11) | 1.04276 (7) | 0.06343 (7) | 0.04222 (19) | |
S2 | 0.06113 (14) | 0.81258 (10) | −0.18708 (8) | 0.0591 (3) | |
S3 | −0.07059 (11) | 0.81961 (8) | 0.17834 (7) | 0.0482 (2) | |
S4 | 0.22765 (12) | 1.04734 (8) | 0.38971 (8) | 0.0497 (2) | |
N1 | 0.3251 (4) | 0.8174 (3) | 0.0088 (3) | 0.0544 (7) | |
N2 | 0.0716 (4) | 0.8364 (3) | 0.4167 (2) | 0.0484 (7) | |
C1 | 0.2232 (4) | 0.8814 (3) | −0.0332 (3) | 0.0409 (7) | |
C2 | 0.3192 (6) | 0.6873 (4) | −0.0746 (3) | 0.0721 (12) | |
H2A | 0.4357 | 0.6929 | −0.0810 | 0.086* | |
H2B | 0.2283 | 0.6588 | −0.1600 | 0.086* | |
C3 | 0.2743 (6) | 0.5901 (4) | −0.0199 (4) | 0.0671 (11) | |
H3A | 0.2720 | 0.5056 | −0.0746 | 0.080* | |
H3B | 0.1544 | 0.5809 | −0.0188 | 0.080* | |
C4 | 0.4108 (5) | 0.6309 (3) | 0.1157 (4) | 0.0562 (9) | |
H4 | 0.5296 | 0.6363 | 0.1113 | 0.067* | |
C5 | 0.4222 (5) | 0.7673 (4) | 0.1981 (3) | 0.0604 (10) | |
H5A | 0.5176 | 0.7974 | 0.2820 | 0.072* | |
H5B | 0.3089 | 0.7632 | 0.2093 | 0.072* | |
C6 | 0.4600 (5) | 0.8656 (4) | 0.1406 (3) | 0.0613 (10) | |
H6A | 0.4553 | 0.9487 | 0.1928 | 0.074* | |
H6B | 0.5806 | 0.8794 | 0.1399 | 0.074* | |
C7 | 0.3691 (7) | 0.5329 (5) | 0.1720 (5) | 0.0893 (15) | |
H7A | 0.2522 | 0.5243 | 0.1763 | 0.134* | |
H7B | 0.4597 | 0.5627 | 0.2567 | 0.134* | |
H7C | 0.3690 | 0.4496 | 0.1188 | 0.134* | |
C8 | 0.0764 (4) | 0.8951 (3) | 0.3388 (3) | 0.0381 (6) | |
C9 | 0.2045 (5) | 0.8872 (3) | 0.5498 (3) | 0.0621 (10) | |
H9A | 0.1421 | 0.8942 | 0.6079 | 0.074* | |
H9B | 0.2855 | 0.9735 | 0.5734 | 0.074* | |
C10 | 0.3122 (5) | 0.7947 (4) | 0.5602 (4) | 0.0662 (11) | |
H10A | 0.3834 | 0.7955 | 0.5083 | 0.079* | |
H10B | 0.3956 | 0.8262 | 0.6485 | 0.079* | |
C11 | 0.1944 (5) | 0.6555 (4) | 0.5173 (3) | 0.0568 (9) | |
H11 | 0.1339 | 0.6547 | 0.5767 | 0.068* | |
C12 | 0.0481 (5) | 0.6108 (3) | 0.3836 (3) | 0.0567 (9) | |
H12A | 0.1044 | 0.6018 | 0.3219 | 0.068* | |
H12B | −0.0360 | 0.5257 | 0.3603 | 0.068* | |
C13 | −0.0549 (5) | 0.7057 (3) | 0.3774 (3) | 0.0548 (9) | |
H13A | −0.1427 | 0.6761 | 0.2907 | 0.066* | |
H13B | −0.1199 | 0.7097 | 0.4337 | 0.066* | |
C14 | 0.3047 (7) | 0.5638 (5) | 0.5201 (5) | 0.0933 (15) | |
H14A | 0.3729 | 0.5683 | 0.4678 | 0.140* | |
H14B | 0.2248 | 0.4759 | 0.4876 | 0.140* | |
H14C | 0.3864 | 0.5891 | 0.6067 | 0.140* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0566 (3) | 0.0481 (2) | 0.0463 (2) | 0.02432 (18) | 0.02641 (18) | 0.02565 (18) |
S1 | 0.0496 (4) | 0.0402 (4) | 0.0437 (4) | 0.0174 (3) | 0.0220 (3) | 0.0203 (3) |
S2 | 0.0805 (6) | 0.0615 (6) | 0.0341 (4) | 0.0415 (5) | 0.0145 (4) | 0.0144 (4) |
S3 | 0.0447 (4) | 0.0478 (5) | 0.0418 (4) | 0.0077 (4) | 0.0053 (3) | 0.0210 (4) |
S4 | 0.0526 (5) | 0.0434 (4) | 0.0436 (4) | 0.0048 (4) | 0.0102 (4) | 0.0207 (4) |
N1 | 0.0630 (18) | 0.0558 (18) | 0.0434 (14) | 0.0352 (15) | 0.0136 (13) | 0.0160 (13) |
N2 | 0.0536 (16) | 0.0445 (15) | 0.0388 (13) | 0.0071 (12) | 0.0094 (12) | 0.0204 (12) |
C1 | 0.0455 (17) | 0.0480 (17) | 0.0398 (15) | 0.0236 (14) | 0.0211 (13) | 0.0216 (13) |
C2 | 0.104 (3) | 0.071 (3) | 0.0465 (19) | 0.060 (3) | 0.023 (2) | 0.0163 (18) |
C3 | 0.071 (3) | 0.050 (2) | 0.066 (2) | 0.0315 (19) | 0.0150 (19) | 0.0085 (18) |
C4 | 0.055 (2) | 0.055 (2) | 0.066 (2) | 0.0283 (17) | 0.0255 (17) | 0.0248 (18) |
C5 | 0.062 (2) | 0.064 (2) | 0.0478 (19) | 0.0295 (19) | 0.0107 (16) | 0.0178 (17) |
C6 | 0.057 (2) | 0.055 (2) | 0.055 (2) | 0.0259 (17) | 0.0008 (16) | 0.0170 (17) |
C7 | 0.121 (4) | 0.074 (3) | 0.114 (4) | 0.047 (3) | 0.071 (3) | 0.057 (3) |
C8 | 0.0357 (15) | 0.0410 (16) | 0.0396 (15) | 0.0134 (12) | 0.0134 (12) | 0.0194 (13) |
C9 | 0.078 (3) | 0.054 (2) | 0.0340 (16) | 0.0013 (19) | 0.0052 (16) | 0.0201 (15) |
C10 | 0.058 (2) | 0.077 (3) | 0.053 (2) | 0.007 (2) | 0.0102 (17) | 0.034 (2) |
C11 | 0.063 (2) | 0.060 (2) | 0.062 (2) | 0.0240 (18) | 0.0315 (18) | 0.0346 (18) |
C12 | 0.072 (2) | 0.0448 (18) | 0.0523 (19) | 0.0132 (17) | 0.0262 (17) | 0.0208 (16) |
C13 | 0.0505 (19) | 0.054 (2) | 0.0527 (19) | 0.0023 (16) | 0.0123 (15) | 0.0287 (17) |
C14 | 0.104 (4) | 0.101 (4) | 0.113 (4) | 0.062 (3) | 0.053 (3) | 0.063 (3) |
Zn1—S1 | 2.3552 (9) | C5—H5A | 0.9700 |
Zn1—S2i | 2.3277 (10) | C5—H5B | 0.9700 |
Zn1—S3 | 2.3366 (9) | C6—H6A | 0.9700 |
Zn1—S4 | 2.4630 (9) | C6—H6B | 0.9700 |
S1—C1 | 1.751 (3) | C7—H7A | 0.9600 |
S2—C1 | 1.722 (3) | C7—H7B | 0.9600 |
S2—Zn1i | 2.3277 (10) | C7—H7C | 0.9600 |
S3—C8 | 1.739 (3) | C9—C10 | 1.518 (6) |
S4—C8 | 1.713 (3) | C9—H9A | 0.9700 |
N1—C1 | 1.310 (4) | C9—H9B | 0.9700 |
N1—C6 | 1.473 (4) | C10—C11 | 1.513 (5) |
N1—C2 | 1.483 (4) | C10—H10A | 0.9700 |
N2—C8 | 1.318 (4) | C10—H10B | 0.9700 |
N2—C9 | 1.476 (4) | C11—C14 | 1.518 (5) |
N2—C13 | 1.470 (4) | C11—C12 | 1.531 (5) |
C2—C3 | 1.499 (6) | C11—H11 | 0.9800 |
C2—H2A | 0.9700 | C12—C13 | 1.509 (5) |
C2—H2B | 0.9700 | C12—H12A | 0.9700 |
C3—C4 | 1.524 (5) | C12—H12B | 0.9700 |
C3—H3A | 0.9700 | C13—H13A | 0.9700 |
C3—H3B | 0.9700 | C13—H13B | 0.9700 |
C4—C7 | 1.515 (5) | C14—H14A | 0.9600 |
C4—C5 | 1.519 (5) | C14—H14B | 0.9600 |
C4—H4 | 0.9800 | C14—H14C | 0.9600 |
C5—C6 | 1.523 (5) | ||
S2i—Zn1—S1 | 106.06 (4) | C5—C6—H6B | 109.6 |
S3—Zn1—S1 | 124.13 (4) | H6A—C6—H6B | 108.1 |
S2i—Zn1—S3 | 126.10 (4) | C4—C7—H7A | 109.5 |
S2i—Zn1—S4 | 106.02 (3) | C4—C7—H7B | 109.5 |
S3—Zn1—S4 | 75.62 (3) | H7A—C7—H7B | 109.5 |
S1—Zn1—S4 | 110.52 (3) | C4—C7—H7C | 109.5 |
C1—S1—Zn1 | 102.94 (11) | H7A—C7—H7C | 109.5 |
C1—S2—Zn1i | 96.92 (11) | H7B—C7—H7C | 109.5 |
C8—S3—Zn1 | 85.21 (10) | N2—C8—S4 | 122.0 (2) |
C8—S4—Zn1 | 81.84 (10) | N2—C8—S3 | 120.9 (2) |
C1—N1—C6 | 125.0 (3) | S4—C8—S3 | 117.05 (17) |
C1—N1—C2 | 122.7 (3) | N2—C9—C10 | 109.1 (3) |
C6—N1—C2 | 112.3 (3) | N2—C9—H9A | 109.9 |
C8—N2—C13 | 124.0 (3) | C10—C9—H9A | 109.9 |
C8—N2—C9 | 124.1 (3) | N2—C9—H9B | 109.9 |
C13—N2—C9 | 111.6 (3) | C10—C9—H9B | 109.9 |
N1—C1—S2 | 121.3 (2) | H9A—C9—H9B | 108.3 |
N1—C1—S1 | 120.9 (2) | C11—C10—C9 | 113.2 (3) |
S2—C1—S1 | 117.77 (17) | C11—C10—H10A | 108.9 |
N1—C2—C3 | 109.9 (3) | C9—C10—H10A | 108.9 |
N1—C2—H2A | 109.7 | C11—C10—H10B | 108.9 |
C3—C2—H2A | 109.7 | C9—C10—H10B | 108.9 |
N1—C2—H2B | 109.7 | H10A—C10—H10B | 107.8 |
C3—C2—H2B | 109.7 | C10—C11—C14 | 112.0 (3) |
H2A—C2—H2B | 108.2 | C10—C11—C12 | 109.2 (3) |
C2—C3—C4 | 112.1 (3) | C14—C11—C12 | 111.5 (3) |
C2—C3—H3A | 109.2 | C10—C11—H11 | 108.0 |
C4—C3—H3A | 109.2 | C14—C11—H11 | 108.0 |
C2—C3—H3B | 109.2 | C12—C11—H11 | 108.0 |
C4—C3—H3B | 109.2 | C13—C12—C11 | 112.0 (3) |
H3A—C3—H3B | 107.9 | C13—C12—H12A | 109.2 |
C7—C4—C5 | 112.7 (3) | C11—C12—H12A | 109.2 |
C7—C4—C3 | 112.9 (4) | C13—C12—H12B | 109.2 |
C5—C4—C3 | 108.6 (3) | C11—C12—H12B | 109.2 |
C7—C4—H4 | 107.5 | H12A—C12—H12B | 107.9 |
C5—C4—H4 | 107.5 | N2—C13—C12 | 109.9 (3) |
C3—C4—H4 | 107.5 | N2—C13—H13A | 109.7 |
C4—C5—C6 | 113.0 (3) | C12—C13—H13A | 109.7 |
C4—C5—H5A | 109.0 | N2—C13—H13B | 109.7 |
C6—C5—H5A | 109.0 | C12—C13—H13B | 109.7 |
C4—C5—H5B | 109.0 | H13A—C13—H13B | 108.2 |
C6—C5—H5B | 109.0 | C11—C14—H14A | 109.5 |
H5A—C5—H5B | 107.8 | C11—C14—H14B | 109.5 |
N1—C6—C5 | 110.3 (3) | H14A—C14—H14B | 109.5 |
N1—C6—H6A | 109.6 | C11—C14—H14C | 109.5 |
C5—C6—H6A | 109.6 | H14A—C14—H14C | 109.5 |
N1—C6—H6B | 109.6 | H14B—C14—H14C | 109.5 |
S2i—Zn1—S1—C1 | −143.68 (10) | C3—C4—C5—C6 | −52.9 (4) |
S3—Zn1—S1—C1 | 15.68 (11) | C1—N1—C6—C5 | 124.9 (4) |
S4—Zn1—S1—C1 | 101.85 (10) | C2—N1—C6—C5 | −56.5 (4) |
S2i—Zn1—S3—C8 | −96.29 (11) | C4—C5—C6—N1 | 54.3 (4) |
S1—Zn1—S3—C8 | 108.50 (11) | C13—N2—C8—S4 | −179.7 (3) |
S4—Zn1—S3—C8 | 3.24 (10) | C9—N2—C8—S4 | −6.5 (5) |
S2i—Zn1—S4—C8 | 120.70 (11) | C13—N2—C8—S3 | −0.3 (5) |
S3—Zn1—S4—C8 | −3.31 (11) | C9—N2—C8—S3 | 172.9 (3) |
S1—Zn1—S4—C8 | −124.81 (11) | Zn1—S4—C8—N2 | −175.8 (3) |
C6—N1—C1—S2 | −176.6 (3) | Zn1—S4—C8—S3 | 4.84 (16) |
C2—N1—C1—S2 | 4.9 (5) | Zn1—S3—C8—N2 | 175.5 (3) |
C6—N1—C1—S1 | 6.3 (5) | Zn1—S3—C8—S4 | −5.07 (16) |
C2—N1—C1—S1 | −172.2 (3) | C8—N2—C9—C10 | −114.0 (4) |
Zn1i—S2—C1—N1 | 176.3 (3) | C13—N2—C9—C10 | 59.9 (4) |
Zn1i—S2—C1—S1 | −6.54 (19) | N2—C9—C10—C11 | −56.1 (4) |
Zn1—S1—C1—N1 | −91.1 (3) | C9—C10—C11—C14 | 176.1 (3) |
Zn1—S1—C1—S2 | 91.70 (18) | C9—C10—C11—C12 | 52.1 (4) |
C1—N1—C2—C3 | −122.4 (4) | C10—C11—C12—C13 | −52.2 (4) |
C6—N1—C2—C3 | 58.9 (5) | C14—C11—C12—C13 | −176.4 (3) |
N1—C2—C3—C4 | −58.3 (4) | C8—N2—C13—C12 | 112.8 (4) |
C2—C3—C4—C7 | −179.2 (3) | C9—N2—C13—C12 | −61.1 (4) |
C2—C3—C4—C5 | 55.0 (4) | C11—C12—C13—N2 | 57.0 (4) |
C7—C4—C5—C6 | −178.8 (3) |
Symmetry code: (i) −x, −y+2, −z. |
Experimental details
Crystal data | |
Chemical formula | [Zn2(C7H12NS2)4] |
Mr | 827.92 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 8.1806 (10), 11.4347 (11), 11.9679 (12) |
α, β, γ (°) | 108.808 (9), 107.28 (1), 101.583 (9) |
V (Å3) | 955.9 (2) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 1.72 |
Crystal size (mm) | 0.3 × 0.2 × 0.15 |
Data collection | |
Diffractometer | Oxford Diffraction Xcalibur2 CCD diffractometer |
Absorption correction | Analytical (CrysAlis RED; Oxford Diffraction, 2004) |
Tmin, Tmax | 0.450, 0.819 |
No. of measured, independent and observed [I > 2sσ(I)] reflections | 7446, 4480, 3095 |
Rint | 0.020 |
(sin θ/λ)max (Å−1) | 0.667 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.043, 0.124, 1.06 |
No. of reflections | 4480 |
No. of parameters | 192 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.61, −0.34 |
Computer programs: CrysAlis RED [Or CCD?] (Oxford Diffraction, 2004), CrysAlis RED, SIR2004 (Burla et al., 2005), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2003), PLATON.
Zn1—S1 | 2.3552 (9) | S4—C8 | 1.713 (3) |
Zn1—S2i | 2.3277 (10) | N1—C1 | 1.310 (4) |
Zn1—S3 | 2.3366 (9) | N1—C6 | 1.473 (4) |
Zn1—S4 | 2.4630 (9) | N1—C2 | 1.483 (4) |
S1—C1 | 1.751 (3) | N2—C8 | 1.318 (4) |
S2—C1 | 1.722 (3) | N2—C9 | 1.476 (4) |
S3—C8 | 1.739 (3) | N2—C13 | 1.470 (4) |
S2i—Zn1—S1 | 106.06 (4) | S3—Zn1—S4 | 75.62 (3) |
S3—Zn1—S1 | 124.13 (4) | S1—Zn1—S4 | 110.52 (3) |
S2i—Zn1—S3 | 126.10 (4) |
Symmetry code: (i) −x, −y+2, −z. |
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The structure of zinc(II) dithiocarbamate is that of a centrosymmetric dimer (Cox & Tiekink, 1997). Zinc dithiocarbamates have been studied as antioxidant additives to photographic film (Fukumoto et al., 1986) and as hydrocarbon-based lubricants (Shelkova et al., 1990). A number of other centrosymmetric dimeric zinc(II) dithiocarbamate complexes have been reported, such as the ethyl isopropyldithiocarbamate complex (Baba et al., 2001a) and the ethyl butyldithiocarbamate complex (Baba et al., 2001b).
In the title complex, (I), the asymmetric unit contains one-half of the complex molecule, which lies about a centre of symmetry. One dithiocarboxylate group behaves as a chelating bidentate ligand, coordinating through atoms S3 and S4, while the other bidentate dithiocarboxylate ligand bridges two adjacent Zn atoms through atoms S1 and S2i [symmetry code: (i) −x, 2 − y, −z] to give a centrosymmetric dimer (Fig. 1). The coordination geometry about the Zn atoms is distorted tetrahedral (Table 1).