supplementary materials
Bis(3-tert-butylpyridine-![[kappa]](/logos/entities/kappa_rmgif.gif)
N)bis(4-tert-butylpyridine-N)bis(thiocyanato-N)cadmium
The asymmetric unit of the title compound, [Cd(NCS)2(C9H13N)4], consists of one CdII cation located on a centre of inversion, one thiocyanate anion, one 3-tert-butylpyridine ligand and one 4-tert-butylpyridine ligand in general positions. The tert-butyl group of the 4-tert-butylpyridine ligand is disordered over two sets of sites in a 0.25:0.75 ratio and was refined using a split model. The CdII cation is coordinated by six N atoms of four tert-butylpyridine ligands and two N-bonded thiocyanate anions within a slightly distorted octahedral coordination environment.
The title compound was obtained accidently during the reaction of 34.3 mg
Cd(NCS)2 (0.15 mmol) with 88.8 µl 4-tert-butylpyridine (0.60 mmol) in
1.50 ml water at RT in a closed 3 ml snap cap vial. After two weeks colourless
needles of the title compound were obtained.
The H atoms were positioned with idealized geometry and were refined using a
riding model with Uiso(H) = 1.2Ueq(C) (1.5 for methyl H
atoms) of the parent atom using a riding model with C—H = 0.95 and 0.98 Å.
The tert-butyl group of the 4-tert-butylpyridine ligand is
disordered and was refined using a split model with fixed site occupation
factors of 0.75 and 0.25. The distances between the methyl groups in the two
disordered moieties were restrained to be equal.
Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-AREA (Stoe & Cie, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).
Bis(3-
tert-butylpyridine-
κN)bis(4-
tert-butylpyridine-
κN)bis(thiocyanato-
κN)cadmium
top
Crystal data top
| [Cd(NCS)2(C9H13N)4] | Z = 1 |
| Mr = 769.38 | F(000) = 402 |
| Triclinic, P1 | Dx = 1.257 Mg m−3 |
| Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
| a = 9.5136 (7) Å | Cell parameters from 8000 reflections |
| b = 10.7582 (7) Å | θ = 1.9–28.2° |
| c = 11.6674 (10) Å | µ = 0.67 mm−1 |
| α = 67.142 (8)° | T = 200 K |
| β = 68.242 (9)° | Needle, colourless |
| γ = 76.472 (8)° | 0.16 × 0.11 × 0.07 mm |
| V = 1016.32 (13) Å3 | |
Data collection top
Stoe IPDS-1
diffractometer | 4109 reflections with I > 2σ(I) |
| Radiation source: fine-focus sealed tube | Rint = 0.077 |
| Graphite monochromator | θmax = 28.0°, θmin = 2.3° |
| φ scans | h = −12→12 |
| 11989 measured reflections | k = −13→13 |
| 4709 independent reflections | l = −15→15 |
Refinement top
| 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)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.127 | H-atom parameters constrained |
| S = 1.02 | w = 1/[σ2(Fo2) + (0.0811P)2]
where P = (Fo2 + 2Fc2)/3 |
| 4709 reflections | (Δ/σ)max < 0.001 |
| 226 parameters | Δρmax = 1.69 e Å−3 |
| 3 restraints | Δρmin = −1.58 e Å−3 |
Crystal data top
| [Cd(NCS)2(C9H13N)4] | γ = 76.472 (8)° |
| Mr = 769.38 | V = 1016.32 (13) Å3 |
| Triclinic, P1 | Z = 1 |
| a = 9.5136 (7) Å | Mo Kα radiation |
| b = 10.7582 (7) Å | µ = 0.67 mm−1 |
| c = 11.6674 (10) Å | T = 200 K |
| α = 67.142 (8)° | 0.16 × 0.11 × 0.07 mm |
| β = 68.242 (9)° | |
Data collection top
Stoe IPDS-1
diffractometer | 4109 reflections with I > 2σ(I) |
| 11989 measured reflections | Rint = 0.077 |
| 4709 independent reflections | θmax = 28.0° |
Refinement top
| R[F2 > 2σ(F2)] = 0.051 | H-atom parameters constrained |
| wR(F2) = 0.127 | Δρmax = 1.69 e Å−3 |
| S = 1.02 | Δρmin = −1.58 e Å−3 |
| 4709 reflections | Absolute structure: ? |
| 226 parameters | Flack parameter: ? |
| 3 restraints | Rogers parameter: ? |
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| | x | y | z | Uiso*/Ueq | Occ. (<1) |
| Cd1 | 0.5000 | 0.5000 | 1.0000 | 0.02671 (12) | |
| N1 | 0.6536 (4) | 0.6715 (3) | 0.9156 (3) | 0.0392 (7) | |
| C1 | 0.6855 (4) | 0.7786 (4) | 0.8456 (4) | 0.0362 (7) | |
| S1 | 0.73133 (15) | 0.92652 (13) | 0.74250 (19) | 0.0869 (6) | |
| N11 | 0.2957 (3) | 0.6619 (3) | 0.9404 (3) | 0.0302 (6) | |
| C11 | 0.1577 (4) | 0.6192 (4) | 0.9843 (4) | 0.0371 (7) | |
| H11 | 0.1461 | 0.5265 | 1.0353 | 0.044* | |
| C12 | 0.0319 (4) | 0.7042 (4) | 0.9587 (4) | 0.0419 (8) | |
| H12 | −0.0639 | 0.6702 | 0.9903 | 0.050* | |
| C13 | 0.0472 (4) | 0.8402 (4) | 0.8861 (4) | 0.0384 (8) | |
| H13 | −0.0383 | 0.8999 | 0.8669 | 0.046* | |
| C14 | 0.1875 (4) | 0.8890 (3) | 0.8415 (3) | 0.0316 (7) | |
| C15 | 0.3087 (4) | 0.7938 (3) | 0.8709 (3) | 0.0322 (7) | |
| H15 | 0.4063 | 0.8246 | 0.8396 | 0.039* | |
| C16 | 0.2138 (4) | 1.0380 (4) | 0.7633 (4) | 0.0449 (9) | |
| C17 | 0.3189 (7) | 1.0495 (6) | 0.6244 (5) | 0.0775 (18) | |
| H17A | 0.3363 | 1.1446 | 0.5740 | 0.116* | |
| H17B | 0.2713 | 1.0161 | 0.5819 | 0.116* | |
| H17C | 0.4163 | 0.9951 | 0.6284 | 0.116* | |
| C18 | 0.0626 (6) | 1.1273 (5) | 0.7600 (6) | 0.0638 (13) | |
| H18A | 0.0827 | 1.2220 | 0.7100 | 0.096* | |
| H18B | −0.0022 | 1.1199 | 0.8496 | 0.096* | |
| H18C | 0.0110 | 1.0971 | 0.7182 | 0.096* | |
| C19 | 0.2904 (5) | 1.0892 (5) | 0.8294 (6) | 0.0611 (13) | |
| H19A | 0.3070 | 1.1847 | 0.7799 | 0.092* | |
| H19B | 0.3884 | 1.0351 | 0.8315 | 0.092* | |
| H19C | 0.2247 | 1.0805 | 0.9191 | 0.092* | |
| N21 | 0.6000 (3) | 0.4588 (3) | 0.7974 (3) | 0.0328 (6) | |
| C21 | 0.5908 (5) | 0.3401 (4) | 0.7924 (4) | 0.0477 (10) | |
| H21 | 0.5393 | 0.2745 | 0.8708 | 0.057* | |
| C22 | 0.6522 (5) | 0.3064 (4) | 0.6792 (4) | 0.0490 (10) | |
| H22 | 0.6432 | 0.2190 | 0.6820 | 0.059* | |
| C23 | 0.7265 (4) | 0.3989 (4) | 0.5619 (3) | 0.0322 (7) | |
| C24 | 0.7375 (6) | 0.5215 (4) | 0.5688 (4) | 0.0505 (11) | |
| H24 | 0.7888 | 0.5889 | 0.4921 | 0.061* | |
| C25 | 0.6746 (5) | 0.5472 (4) | 0.6861 (4) | 0.0479 (10) | |
| H25 | 0.6853 | 0.6324 | 0.6871 | 0.058* | |
| C26 | 0.7921 (4) | 0.3663 (4) | 0.4347 (3) | 0.0400 (8) | |
| C27 | 0.6690 (9) | 0.3075 (11) | 0.4201 (8) | 0.090 (3) | 0.75 |
| H27A | 0.6344 | 0.2289 | 0.4980 | 0.134* | 0.75 |
| H27B | 0.7117 | 0.2793 | 0.3424 | 0.134* | 0.75 |
| H27C | 0.5827 | 0.3769 | 0.4105 | 0.134* | 0.75 |
| C28 | 0.8482 (16) | 0.4831 (8) | 0.3182 (6) | 0.116 (5) | 0.75 |
| H28A | 0.8887 | 0.4552 | 0.2404 | 0.174* | 0.75 |
| H28B | 0.9289 | 0.5167 | 0.3281 | 0.174* | 0.75 |
| H28C | 0.7643 | 0.5552 | 0.3086 | 0.174* | 0.75 |
| C29 | 0.9220 (9) | 0.2496 (9) | 0.4499 (7) | 0.079 (2) | 0.75 |
| H29A | 0.8831 | 0.1726 | 0.5280 | 0.119* | 0.75 |
| H29B | 1.0048 | 0.2811 | 0.4588 | 0.119* | 0.75 |
| H29C | 0.9601 | 0.2213 | 0.3724 | 0.119* | 0.75 |
| C27' | 0.7280 (17) | 0.4863 (16) | 0.3290 (16) | 0.040 (3)* | 0.25 |
| H27D | 0.7455 | 0.5733 | 0.3275 | 0.060* | 0.25 |
| H27E | 0.6186 | 0.4830 | 0.3518 | 0.060* | 0.25 |
| H27F | 0.7803 | 0.4769 | 0.2425 | 0.060* | 0.25 |
| C28' | 0.9670 (16) | 0.3788 (17) | 0.3825 (16) | 0.043 (3)* | 0.25 |
| H28D | 0.9843 | 0.4665 | 0.3793 | 0.065* | 0.25 |
| H28E | 1.0094 | 0.3722 | 0.2944 | 0.065* | 0.25 |
| H28F | 1.0168 | 0.3054 | 0.4411 | 0.065* | 0.25 |
| C29' | 0.768 (2) | 0.238 (2) | 0.438 (2) | 0.063 (5)* | 0.25 |
| H29D | 0.8160 | 0.2303 | 0.3511 | 0.094* | 0.25 |
| H29E | 0.6590 | 0.2316 | 0.4666 | 0.094* | 0.25 |
| H29F | 0.8140 | 0.1651 | 0.5004 | 0.094* | 0.25 |
Atomic displacement parameters (Å2) top| | U11 | U22 | U33 | U12 | U13 | U23 |
| Cd1 | 0.03329 (19) | 0.02083 (18) | 0.02336 (16) | −0.00619 (11) | −0.00577 (12) | −0.00565 (12) |
| N1 | 0.0426 (16) | 0.0288 (16) | 0.0430 (16) | −0.0125 (12) | −0.0074 (13) | −0.0095 (13) |
| C1 | 0.0312 (16) | 0.0308 (19) | 0.0447 (19) | −0.0041 (13) | −0.0115 (14) | −0.0107 (15) |
| S1 | 0.0540 (7) | 0.0380 (7) | 0.1310 (14) | −0.0182 (5) | −0.0373 (8) | 0.0262 (7) |
| N11 | 0.0350 (14) | 0.0263 (14) | 0.0261 (12) | −0.0048 (11) | −0.0076 (10) | −0.0063 (11) |
| C11 | 0.0397 (18) | 0.0288 (18) | 0.0397 (18) | −0.0084 (13) | −0.0076 (14) | −0.0101 (14) |
| C12 | 0.0362 (18) | 0.037 (2) | 0.050 (2) | −0.0093 (14) | −0.0095 (15) | −0.0123 (17) |
| C13 | 0.0319 (17) | 0.038 (2) | 0.0422 (18) | −0.0007 (14) | −0.0098 (14) | −0.0136 (15) |
| C14 | 0.0352 (17) | 0.0252 (17) | 0.0291 (15) | −0.0020 (12) | −0.0071 (12) | −0.0072 (12) |
| C15 | 0.0339 (16) | 0.0314 (18) | 0.0279 (15) | −0.0043 (13) | −0.0069 (12) | −0.0086 (13) |
| C16 | 0.042 (2) | 0.029 (2) | 0.047 (2) | −0.0015 (14) | −0.0076 (16) | −0.0028 (15) |
| C17 | 0.099 (4) | 0.049 (3) | 0.044 (2) | −0.014 (3) | 0.007 (3) | 0.001 (2) |
| C18 | 0.062 (3) | 0.033 (2) | 0.082 (3) | 0.0014 (19) | −0.032 (3) | 0.001 (2) |
| C19 | 0.049 (2) | 0.034 (2) | 0.099 (4) | −0.0025 (17) | −0.020 (2) | −0.024 (2) |
| N21 | 0.0418 (16) | 0.0299 (15) | 0.0253 (12) | −0.0062 (11) | −0.0089 (11) | −0.0079 (11) |
| C21 | 0.069 (3) | 0.033 (2) | 0.0310 (17) | −0.0172 (17) | 0.0013 (17) | −0.0092 (15) |
| C22 | 0.075 (3) | 0.030 (2) | 0.0347 (18) | −0.0162 (18) | 0.0013 (18) | −0.0146 (15) |
| C23 | 0.0373 (17) | 0.0295 (17) | 0.0272 (14) | −0.0020 (13) | −0.0093 (13) | −0.0086 (13) |
| C24 | 0.080 (3) | 0.039 (2) | 0.0277 (17) | −0.028 (2) | −0.0004 (17) | −0.0092 (15) |
| C25 | 0.076 (3) | 0.034 (2) | 0.0332 (17) | −0.0239 (18) | −0.0063 (18) | −0.0113 (15) |
| C26 | 0.050 (2) | 0.039 (2) | 0.0310 (16) | −0.0035 (15) | −0.0087 (15) | −0.0165 (15) |
| C27 | 0.078 (5) | 0.153 (9) | 0.075 (5) | −0.032 (5) | −0.017 (4) | −0.073 (6) |
| C28 | 0.243 (14) | 0.057 (5) | 0.027 (3) | −0.056 (6) | 0.006 (5) | −0.015 (3) |
| C29 | 0.073 (5) | 0.098 (6) | 0.062 (4) | 0.023 (4) | −0.013 (4) | −0.048 (4) |
Geometric parameters (Å, º) top
| Cd1—N1i | 2.301 (3) | C21—C22 | 1.385 (5) |
| Cd1—N1 | 2.301 (3) | C21—H21 | 0.9500 |
| Cd1—N21 | 2.375 (3) | C22—C23 | 1.385 (5) |
| Cd1—N21i | 2.375 (3) | C22—H22 | 0.9500 |
| Cd1—N11i | 2.403 (3) | C23—C24 | 1.382 (5) |
| Cd1—N11 | 2.403 (3) | C23—C26 | 1.527 (4) |
| N1—C1 | 1.155 (5) | C24—C25 | 1.385 (5) |
| C1—S1 | 1.618 (4) | C24—H24 | 0.9500 |
| N11—C11 | 1.341 (5) | C25—H25 | 0.9500 |
| N11—C15 | 1.342 (4) | C26—C29' | 1.43 (2) |
| C11—C12 | 1.378 (6) | C26—C28 | 1.469 (8) |
| C11—H11 | 0.9500 | C26—C27 | 1.542 (8) |
| C12—C13 | 1.388 (6) | C26—C29 | 1.548 (8) |
| C12—H12 | 0.9500 | C26—C28' | 1.564 (15) |
| C13—C14 | 1.389 (5) | C26—C27' | 1.585 (16) |
| C13—H13 | 0.9500 | C27—H27A | 0.9800 |
| C14—C15 | 1.402 (5) | C27—H27B | 0.9800 |
| C14—C16 | 1.532 (5) | C27—H27C | 0.9800 |
| C15—H15 | 0.9500 | C28—H28A | 0.9800 |
| C16—C17 | 1.529 (6) | C28—H28B | 0.9800 |
| C16—C18 | 1.536 (6) | C28—H28C | 0.9800 |
| C16—C19 | 1.539 (7) | C29—H29A | 0.9800 |
| C17—H17A | 0.9800 | C29—H29B | 0.9800 |
| C17—H17B | 0.9800 | C29—H29C | 0.9800 |
| C17—H17C | 0.9800 | C27'—H27D | 0.9800 |
| C18—H18A | 0.9800 | C27'—H27E | 0.9800 |
| C18—H18B | 0.9800 | C27'—H27F | 0.9800 |
| C18—H18C | 0.9800 | C28'—H28D | 0.9800 |
| C19—H19A | 0.9800 | C28'—H28E | 0.9800 |
| C19—H19B | 0.9800 | C28'—H28F | 0.9800 |
| C19—H19C | 0.9800 | C29'—H29D | 0.9800 |
| N21—C21 | 1.325 (5) | C29'—H29E | 0.9800 |
| N21—C25 | 1.330 (5) | C29'—H29F | 0.9800 |
| | | |
| N1i—Cd1—N1 | 180.000 (1) | N21—C21—H21 | 118.2 |
| N1i—Cd1—N21 | 90.07 (11) | C22—C21—H21 | 118.2 |
| N1—Cd1—N21 | 89.93 (11) | C23—C22—C21 | 120.5 (4) |
| N1i—Cd1—N21i | 89.93 (11) | C23—C22—H22 | 119.7 |
| N1—Cd1—N21i | 90.07 (11) | C21—C22—H22 | 119.7 |
| N21—Cd1—N21i | 180.000 (1) | C24—C23—C22 | 115.3 (3) |
| N1i—Cd1—N11i | 90.19 (11) | C24—C23—C26 | 122.8 (3) |
| N1—Cd1—N11i | 89.81 (11) | C22—C23—C26 | 121.9 (3) |
| N21—Cd1—N11i | 85.88 (10) | C23—C24—C25 | 120.8 (3) |
| N21i—Cd1—N11i | 94.12 (10) | C23—C24—H24 | 119.6 |
| N1i—Cd1—N11 | 89.81 (11) | C25—C24—H24 | 119.6 |
| N1—Cd1—N11 | 90.19 (11) | N21—C25—C24 | 123.3 (3) |
| N21—Cd1—N11 | 94.12 (10) | N21—C25—H25 | 118.3 |
| N21i—Cd1—N11 | 85.88 (10) | C24—C25—H25 | 118.3 |
| N11i—Cd1—N11 | 180.00 (13) | C29'—C26—C23 | 117.8 (9) |
| C1—N1—Cd1 | 150.8 (3) | C28—C26—C23 | 113.7 (4) |
| N1—C1—S1 | 177.6 (4) | C28—C26—C27 | 110.8 (7) |
| C11—N11—C15 | 117.6 (3) | C23—C26—C27 | 108.3 (4) |
| C11—N11—Cd1 | 117.9 (2) | C28—C26—C29 | 110.3 (7) |
| C15—N11—Cd1 | 124.3 (2) | C23—C26—C29 | 107.9 (4) |
| N11—C11—C12 | 122.7 (3) | C27—C26—C29 | 105.5 (6) |
| N11—C11—H11 | 118.6 | C29'—C26—C28' | 108.9 (10) |
| C12—C11—H11 | 118.6 | C23—C26—C28' | 107.7 (6) |
| C11—C12—C13 | 119.0 (3) | C29'—C26—C27' | 110.5 (11) |
| C11—C12—H12 | 120.5 | C23—C26—C27' | 107.0 (6) |
| C13—C12—H12 | 120.5 | C28'—C26—C27' | 104.0 (8) |
| C12—C13—C14 | 119.9 (3) | C26—C27—H27A | 109.5 |
| C12—C13—H13 | 120.0 | C26—C27—H27B | 109.5 |
| C14—C13—H13 | 120.0 | H27A—C27—H27B | 109.5 |
| C13—C14—C15 | 116.5 (3) | C26—C27—H27C | 109.5 |
| C13—C14—C16 | 123.4 (3) | H27A—C27—H27C | 109.5 |
| C15—C14—C16 | 120.0 (3) | H27B—C27—H27C | 109.5 |
| N11—C15—C14 | 124.1 (3) | C26—C28—H28A | 109.5 |
| N11—C15—H15 | 118.0 | C26—C28—H28B | 109.5 |
| C14—C15—H15 | 118.0 | H28A—C28—H28B | 109.5 |
| C17—C16—C14 | 109.1 (3) | C26—C28—H28C | 109.5 |
| C17—C16—C18 | 110.7 (4) | H28A—C28—H28C | 109.5 |
| C14—C16—C18 | 111.2 (3) | H28B—C28—H28C | 109.5 |
| C17—C16—C19 | 109.0 (4) | C26—C29—H29A | 109.5 |
| C14—C16—C19 | 109.3 (4) | C26—C29—H29B | 109.5 |
| C18—C16—C19 | 107.5 (4) | H29A—C29—H29B | 109.5 |
| C16—C17—H17A | 109.5 | C26—C29—H29C | 109.5 |
| C16—C17—H17B | 109.5 | H29A—C29—H29C | 109.5 |
| H17A—C17—H17B | 109.5 | H29B—C29—H29C | 109.5 |
| C16—C17—H17C | 109.5 | C26—C27'—H27D | 109.5 |
| H17A—C17—H17C | 109.5 | C26—C27'—H27E | 109.5 |
| H17B—C17—H17C | 109.5 | H27D—C27'—H27E | 109.5 |
| C16—C18—H18A | 109.5 | C26—C27'—H27F | 109.5 |
| C16—C18—H18B | 109.5 | H27D—C27'—H27F | 109.5 |
| H18A—C18—H18B | 109.5 | H27E—C27'—H27F | 109.5 |
| C16—C18—H18C | 109.5 | C26—C28'—H28D | 109.5 |
| H18A—C18—H18C | 109.5 | C26—C28'—H28E | 109.5 |
| H18B—C18—H18C | 109.5 | H28D—C28'—H28E | 109.5 |
| C16—C19—H19A | 109.5 | C26—C28'—H28F | 109.5 |
| C16—C19—H19B | 109.5 | H28D—C28'—H28F | 109.5 |
| H19A—C19—H19B | 109.5 | H28E—C28'—H28F | 109.5 |
| C16—C19—H19C | 109.5 | C26—C29'—H29D | 109.5 |
| H19A—C19—H19C | 109.5 | C26—C29'—H29E | 109.5 |
| H19B—C19—H19C | 109.5 | H29D—C29'—H29E | 109.5 |
| C21—N21—C25 | 116.4 (3) | C26—C29'—H29F | 109.5 |
| C21—N21—Cd1 | 120.2 (2) | H29D—C29'—H29F | 109.5 |
| C25—N21—Cd1 | 123.3 (2) | H29E—C29'—H29F | 109.5 |
| N21—C21—C22 | 123.6 (3) | | |
| Symmetry code: (i) −x+1, −y+1, −z+2. |
Selected geometric parameters (Å, º) top| Cd1—N1i | 2.301 (3) | N1—C1 | 1.155 (5) |
| Cd1—N21i | 2.375 (3) | C1—S1 | 1.618 (4) |
| Cd1—N11i | 2.403 (3) | | |
| | | |
| N1i—Cd1—N1 | 180.000 (1) | N1—Cd1—N11i | 89.81 (11) |
| N1i—Cd1—N21 | 90.07 (11) | N21—Cd1—N11i | 85.88 (10) |
| N1i—Cd1—N21i | 89.93 (11) | N21i—Cd1—N11i | 94.12 (10) |
| N21—Cd1—N21i | 180.000 (1) | N11i—Cd1—N11 | 180.00 (13) |
| N1i—Cd1—N11i | 90.19 (11) | C1—N1—Cd1 | 150.8 (3) |
| Symmetry code: (i) −x+1, −y+1, −z+2. |
Thea authors gratefully acknowledge financial support from the DFG (project No.
NA 720/3-1) and the State of Schleswig–Holstein. We thank Professor Dr
Wolfgang Bensch for the opportunity to use his experimental facilities.
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Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104–7106.
Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany
Nassimbeni, L. R., Niven, M. L. & Taylor, M. W. (1990). Acta Cryst. B46, 354–361.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
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![[Figure 1]](./bt6836fig1thm.gif)
The structure determination of the title compound was performed as a part of a project on the synthesis and properties of new coordination polymers based on transition metal thiocyanates and and N-donor ligands (Boeckmann & Näther, 2010, 2011). Within this project we have reacted cadmium(II)thiocyanate with 4-tert-butylpyridine in water, which results in the formation of crystals of the title compound by accident. Apparently, the 4-tert-butylpyridine was contaminated with 3-tert-butylpyridine to a degree that allowed the formation of a few single crystals.
In the crystal structure the Cd atoms are coordinated by six N atoms of four tert-butylpyridine ligands and two N-bonded thiocyanato anions in mutual trans orientation in a slightly distorted octahedral geometry (Fig. 1 and Table 1). The Cd···N distances range from 2.3005 (36) Å to 2.4025 (28) Å. It is also worth mentioning that so far no other compound containing 3-tert-butylpyridine has been reported in the CSD.