The title compound, [Cd(C12H27O3SSi)2(C7H9N)], is a molecular heteroleptic cadmium thiolate containing an additional 3,5-dimethylpyridine ligand. The CdII ion is located at the centre of the trigonal bipyramid formed by five atoms, viz. two S, two O and one N. Molecules pack as discrete units, with no short intermolecular contacts.
Supporting information
CCDC reference: 601221
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C)= 0.005 Å
- R factor = 0.040
- wR factor = 0.098
- Data-to-parameter ratio = 17.6
checkCIF/PLATON results
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Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97??? (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLEASE PROVIDE; software used to prepare material for publication: PLEASE PROVIDE.
(3,5-Dimethylpyridine)bis(tri-
tert-butoxysilanethiolato)cadmium(II)
top
Crystal data top
[Cd(C12H27O3SSi)2(C7H9N)] | F(000) = 1648 |
Mr = 778.05 | Dx = 1.26 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 18919 reflections |
a = 14.5499 (6) Å | θ = 2.8–32.5° |
b = 12.8873 (6) Å | µ = 0.73 mm−1 |
c = 23.9692 (9) Å | T = 120 K |
β = 114.167 (3)° | Block, colourless |
V = 4100.5 (3) Å3 | 0.21 × 0.15 × 0.09 mm |
Z = 4 | |
Data collection top
Kuma KM-4 four-axis difractometer with SAPHIRE2 CCD detector diffractometer | 7190 independent reflections |
Graphite monochromator | 6733 reflections with I > 2σ(I) |
Detector resolution: 8.1883 pixels mm-1 | Rint = 0.025 |
Ω scans | θmax = 25°, θmin = 3.0° |
Absorption correction: numerical (CrysAlis RED; Oxford Diffraction, 2005) | h = −14→17 |
Tmin = 0.807, Tmax = 0.871 | k = −15→8 |
18919 measured reflections | l = −28→28 |
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)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.099 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0407P)2 + 9.2291P] where P = (Fo2 + 2Fc2)/3 |
7190 reflections | (Δ/σ)max = 0.016 |
408 parameters | Δρmax = 1.05 e Å−3 |
0 restraints | Δρmin = −0.59 e Å−3 |
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 | |
Cd1 | 0.240494 (15) | 0.694417 (16) | 0.745634 (9) | 0.01917 (8) | |
S1 | 0.07577 (5) | 0.74906 (6) | 0.73821 (3) | 0.02257 (17) | |
S2 | 0.40411 (5) | 0.74599 (6) | 0.74967 (3) | 0.01992 (16) | |
Si1 | 0.01947 (6) | 0.73390 (6) | 0.64346 (3) | 0.01644 (17) | |
Si2 | 0.46141 (6) | 0.74251 (6) | 0.84487 (3) | 0.01620 (17) | |
O1 | 0.11915 (14) | 0.70626 (15) | 0.62969 (8) | 0.0181 (4) | |
O2 | −0.05592 (14) | 0.63594 (15) | 0.61516 (9) | 0.0193 (4) | |
O3 | −0.04055 (15) | 0.83563 (15) | 0.60588 (9) | 0.0205 (4) | |
O4 | 0.36171 (14) | 0.71971 (16) | 0.85975 (8) | 0.0192 (4) | |
O5 | 0.53737 (15) | 0.64673 (16) | 0.87722 (9) | 0.0214 (4) | |
O6 | 0.52109 (14) | 0.84770 (15) | 0.87736 (9) | 0.0203 (4) | |
N1 | 0.24434 (17) | 0.5164 (2) | 0.75095 (10) | 0.0211 (5) | |
C1 | 0.1271 (2) | 0.6753 (2) | 0.57334 (13) | 0.0233 (6) | |
C2 | 0.2279 (3) | 0.7142 (3) | 0.57834 (16) | 0.0374 (8) | |
H2A | 0.2282 | 0.7902 | 0.5788 | 0.045* | |
H2B | 0.2399 | 0.6894 | 0.5433 | 0.045* | |
H2C | 0.2811 | 0.6882 | 0.6162 | 0.045* | |
C3 | 0.0411 (3) | 0.7196 (3) | 0.51747 (14) | 0.0355 (8) | |
H3A | −0.0233 | 0.695 | 0.5165 | 0.043* | |
H3B | 0.0481 | 0.6968 | 0.4804 | 0.043* | |
H3C | 0.0432 | 0.7955 | 0.5195 | 0.043* | |
C4 | 0.1243 (3) | 0.5568 (3) | 0.57105 (15) | 0.0342 (8) | |
H4A | 0.1818 | 0.529 | 0.6062 | 0.041* | |
H4B | 0.1279 | 0.5331 | 0.5331 | 0.041* | |
H4C | 0.0615 | 0.5322 | 0.5723 | 0.041* | |
C5 | −0.1489 (2) | 0.6062 (2) | 0.61920 (13) | 0.0234 (6) | |
C6 | −0.2107 (3) | 0.7002 (3) | 0.61939 (17) | 0.0352 (8) | |
H6A | −0.1734 | 0.7425 | 0.6557 | 0.042* | |
H6B | −0.2746 | 0.6778 | 0.6201 | 0.042* | |
H6C | −0.2244 | 0.7415 | 0.5825 | 0.042* | |
C7 | −0.1229 (2) | 0.5429 (3) | 0.67762 (15) | 0.0357 (8) | |
H7A | −0.0847 | 0.4811 | 0.6762 | 0.043* | |
H7B | −0.1852 | 0.5217 | 0.6809 | 0.043* | |
H7C | −0.0823 | 0.5853 | 0.7131 | 0.043* | |
C8 | −0.2048 (3) | 0.5393 (3) | 0.56334 (15) | 0.0357 (8) | |
H8A | −0.2181 | 0.5798 | 0.5262 | 0.043* | |
H8B | −0.2688 | 0.5162 | 0.5637 | 0.043* | |
H8C | −0.1636 | 0.4787 | 0.5641 | 0.043* | |
C9 | −0.0249 (2) | 0.9457 (2) | 0.61784 (15) | 0.0280 (7) | |
C10 | −0.0843 (3) | 0.9987 (3) | 0.55678 (17) | 0.0383 (8) | |
H10A | −0.0592 | 0.9752 | 0.5267 | 0.046* | |
H10B | −0.076 | 1.0741 | 0.5618 | 0.046* | |
H10C | −0.1558 | 0.981 | 0.5426 | 0.046* | |
C11 | −0.0674 (3) | 0.9765 (3) | 0.66415 (15) | 0.0337 (8) | |
H11A | −0.1392 | 0.9589 | 0.6479 | 0.04* | |
H11B | −0.059 | 1.0513 | 0.6717 | 0.04* | |
H11C | −0.0313 | 0.9389 | 0.7025 | 0.04* | |
C12 | 0.0871 (3) | 0.9717 (3) | 0.6415 (2) | 0.0463 (10) | |
H12A | 0.1236 | 0.9377 | 0.681 | 0.056* | |
H12B | 0.0963 | 1.047 | 0.6463 | 0.056* | |
H12C | 0.1134 | 0.947 | 0.6122 | 0.056* | |
C13 | 0.3537 (2) | 0.6995 (2) | 0.91764 (13) | 0.0237 (6) | |
C14 | 0.2476 (3) | 0.7306 (3) | 0.90710 (15) | 0.0345 (8) | |
H14A | 0.2382 | 0.8048 | 0.8976 | 0.041* | |
H14B | 0.2365 | 0.7163 | 0.944 | 0.041* | |
H14C | 0.1993 | 0.6907 | 0.8728 | 0.041* | |
C15 | 0.4308 (3) | 0.7628 (3) | 0.96903 (15) | 0.0417 (9) | |
H15A | 0.4988 | 0.7412 | 0.9751 | 0.05* | |
H15B | 0.4215 | 0.7515 | 1.0068 | 0.05* | |
H15C | 0.4219 | 0.8366 | 0.9583 | 0.05* | |
C16 | 0.3697 (3) | 0.5838 (3) | 0.93107 (16) | 0.0374 (8) | |
H16A | 0.3192 | 0.5445 | 0.8975 | 0.045* | |
H16B | 0.3632 | 0.5681 | 0.9693 | 0.045* | |
H16C | 0.4373 | 0.5642 | 0.9351 | 0.045* | |
C17 | 0.6430 (2) | 0.6314 (3) | 0.89128 (15) | 0.0276 (7) | |
C18 | 0.6690 (3) | 0.6755 (3) | 0.84133 (19) | 0.0445 (10) | |
H18A | 0.6283 | 0.6413 | 0.8025 | 0.053* | |
H18B | 0.7406 | 0.6638 | 0.8514 | 0.053* | |
H18C | 0.655 | 0.7502 | 0.8376 | 0.053* | |
C19 | 0.7019 (3) | 0.6859 (3) | 0.95213 (18) | 0.0456 (10) | |
H19A | 0.6852 | 0.76 | 0.948 | 0.055* | |
H19B | 0.7742 | 0.6771 | 0.9636 | 0.055* | |
H19C | 0.6839 | 0.6556 | 0.9838 | 0.055* | |
C20 | 0.6597 (3) | 0.5155 (3) | 0.89770 (17) | 0.0364 (8) | |
H20A | 0.635 | 0.4885 | 0.9272 | 0.044* | |
H20B | 0.7319 | 0.5007 | 0.9121 | 0.044* | |
H20C | 0.6232 | 0.4822 | 0.8579 | 0.044* | |
C21 | 0.5056 (2) | 0.9563 (2) | 0.85984 (14) | 0.0245 (6) | |
C22 | 0.5605 (3) | 1.0161 (3) | 0.91900 (16) | 0.0360 (8) | |
H22A | 0.5302 | 1.0001 | 0.9478 | 0.043* | |
H22B | 0.555 | 1.0907 | 0.9104 | 0.043* | |
H22C | 0.6317 | 0.996 | 0.937 | 0.043* | |
C23 | 0.3935 (2) | 0.9821 (3) | 0.83294 (17) | 0.0336 (8) | |
H23A | 0.3589 | 0.9428 | 0.7951 | 0.04* | |
H23B | 0.3843 | 1.0566 | 0.8241 | 0.04* | |
H23C | 0.3653 | 0.9636 | 0.8624 | 0.04* | |
C24 | 0.5522 (3) | 0.9782 (3) | 0.81492 (16) | 0.0346 (8) | |
H24A | 0.624 | 0.9603 | 0.8337 | 0.041* | |
H24B | 0.5446 | 1.052 | 0.8041 | 0.041* | |
H24C | 0.5183 | 0.9364 | 0.778 | 0.041* | |
C25 | 0.1640 (2) | 0.4603 (2) | 0.71582 (13) | 0.0226 (6) | |
H25 | 0.1041 | 0.4957 | 0.6906 | 0.027* | |
C26 | 0.1644 (2) | 0.3521 (2) | 0.71464 (13) | 0.0242 (6) | |
C27 | 0.2510 (2) | 0.3031 (2) | 0.75408 (13) | 0.0252 (7) | |
H27 | 0.253 | 0.2294 | 0.7553 | 0.03* | |
C28 | 0.3350 (2) | 0.3583 (2) | 0.79196 (14) | 0.0241 (6) | |
C29 | 0.3282 (2) | 0.4661 (2) | 0.78761 (13) | 0.0223 (6) | |
H29 | 0.3858 | 0.506 | 0.8117 | 0.027* | |
C30 | 0.0742 (3) | 0.2937 (3) | 0.67125 (16) | 0.0336 (8) | |
H30A | 0.0185 | 0.3422 | 0.651 | 0.04* | |
H30B | 0.0539 | 0.2419 | 0.694 | 0.04* | |
H30C | 0.0912 | 0.2587 | 0.6404 | 0.04* | |
C31 | 0.4300 (3) | 0.3072 (3) | 0.83576 (17) | 0.0342 (8) | |
H31A | 0.4593 | 0.2659 | 0.8128 | 0.041* | |
H31B | 0.4144 | 0.262 | 0.8636 | 0.041* | |
H31C | 0.4782 | 0.3605 | 0.8594 | 0.041* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.01766 (13) | 0.01830 (13) | 0.02089 (13) | −0.00030 (8) | 0.00721 (9) | −0.00065 (8) |
S1 | 0.0202 (4) | 0.0320 (4) | 0.0161 (3) | 0.0033 (3) | 0.0080 (3) | −0.0029 (3) |
S2 | 0.0204 (4) | 0.0242 (4) | 0.0165 (3) | −0.0033 (3) | 0.0089 (3) | −0.0011 (3) |
Si1 | 0.0167 (4) | 0.0176 (4) | 0.0160 (4) | 0.0008 (3) | 0.0077 (3) | −0.0004 (3) |
Si2 | 0.0178 (4) | 0.0155 (4) | 0.0156 (4) | −0.0014 (3) | 0.0071 (3) | −0.0008 (3) |
O1 | 0.0185 (10) | 0.0239 (10) | 0.0145 (9) | 0.0014 (8) | 0.0095 (8) | −0.0010 (8) |
O2 | 0.0196 (10) | 0.0208 (10) | 0.0204 (10) | −0.0016 (8) | 0.0111 (8) | −0.0006 (8) |
O3 | 0.0215 (10) | 0.0175 (10) | 0.0220 (10) | 0.0017 (8) | 0.0086 (8) | −0.0003 (8) |
O4 | 0.0209 (10) | 0.0239 (10) | 0.0148 (9) | −0.0039 (8) | 0.0093 (8) | −0.0020 (8) |
O5 | 0.0200 (10) | 0.0214 (10) | 0.0244 (10) | 0.0000 (8) | 0.0108 (8) | 0.0011 (8) |
O6 | 0.0197 (10) | 0.0176 (10) | 0.0204 (10) | −0.0027 (8) | 0.0049 (8) | −0.0014 (8) |
N1 | 0.0220 (13) | 0.0234 (13) | 0.0198 (12) | −0.0011 (10) | 0.0105 (10) | −0.0016 (10) |
C1 | 0.0255 (15) | 0.0330 (17) | 0.0159 (14) | 0.0036 (13) | 0.0129 (12) | 0.0001 (12) |
C2 | 0.0340 (19) | 0.057 (2) | 0.0326 (18) | −0.0036 (17) | 0.0250 (16) | −0.0031 (16) |
C3 | 0.0372 (19) | 0.052 (2) | 0.0188 (15) | 0.0135 (17) | 0.0127 (14) | 0.0072 (15) |
C4 | 0.048 (2) | 0.0351 (19) | 0.0272 (17) | 0.0034 (16) | 0.0235 (16) | −0.0063 (14) |
C5 | 0.0175 (14) | 0.0324 (17) | 0.0200 (14) | −0.0039 (12) | 0.0075 (12) | −0.0026 (12) |
C6 | 0.0248 (17) | 0.042 (2) | 0.044 (2) | 0.0015 (15) | 0.0198 (16) | −0.0004 (16) |
C7 | 0.0246 (16) | 0.049 (2) | 0.0319 (18) | −0.0067 (15) | 0.0100 (14) | 0.0102 (16) |
C8 | 0.0340 (18) | 0.045 (2) | 0.0281 (17) | −0.0162 (16) | 0.0126 (15) | −0.0091 (15) |
C9 | 0.0272 (16) | 0.0168 (15) | 0.0382 (18) | −0.0005 (12) | 0.0115 (14) | −0.0008 (13) |
C10 | 0.047 (2) | 0.0255 (17) | 0.044 (2) | 0.0063 (15) | 0.0210 (18) | 0.0083 (15) |
C11 | 0.0343 (18) | 0.0292 (17) | 0.0316 (18) | 0.0098 (15) | 0.0075 (15) | −0.0054 (14) |
C12 | 0.0307 (19) | 0.0257 (18) | 0.081 (3) | −0.0081 (15) | 0.021 (2) | −0.0023 (19) |
C13 | 0.0278 (16) | 0.0321 (17) | 0.0160 (14) | −0.0057 (13) | 0.0137 (12) | −0.0034 (12) |
C14 | 0.0343 (18) | 0.049 (2) | 0.0298 (17) | −0.0023 (16) | 0.0234 (15) | −0.0049 (16) |
C15 | 0.044 (2) | 0.061 (3) | 0.0208 (16) | −0.0173 (19) | 0.0143 (15) | −0.0102 (16) |
C16 | 0.049 (2) | 0.041 (2) | 0.0288 (18) | −0.0025 (17) | 0.0233 (16) | 0.0084 (15) |
C17 | 0.0170 (14) | 0.0305 (17) | 0.0319 (17) | 0.0029 (13) | 0.0065 (13) | 0.0089 (14) |
C18 | 0.0284 (18) | 0.055 (2) | 0.055 (2) | 0.0116 (17) | 0.0223 (18) | 0.0244 (19) |
C19 | 0.0282 (19) | 0.044 (2) | 0.046 (2) | 0.0033 (16) | −0.0042 (16) | −0.0072 (17) |
C20 | 0.0306 (18) | 0.0334 (19) | 0.045 (2) | 0.0081 (15) | 0.0153 (16) | 0.0071 (16) |
C21 | 0.0231 (15) | 0.0173 (14) | 0.0299 (16) | −0.0004 (12) | 0.0077 (13) | 0.0009 (12) |
C22 | 0.040 (2) | 0.0245 (17) | 0.0359 (19) | −0.0068 (15) | 0.0081 (16) | −0.0077 (14) |
C23 | 0.0255 (17) | 0.0238 (17) | 0.045 (2) | 0.0059 (13) | 0.0080 (15) | −0.0016 (14) |
C24 | 0.0369 (19) | 0.0276 (17) | 0.0396 (19) | −0.0090 (15) | 0.0160 (16) | 0.0038 (15) |
C25 | 0.0246 (15) | 0.0229 (15) | 0.0234 (15) | −0.0022 (12) | 0.0129 (12) | −0.0018 (12) |
C26 | 0.0349 (17) | 0.0227 (15) | 0.0236 (15) | −0.0072 (13) | 0.0205 (13) | −0.0044 (12) |
C27 | 0.0394 (19) | 0.0171 (15) | 0.0284 (16) | −0.0021 (12) | 0.0233 (15) | −0.0012 (12) |
C28 | 0.0319 (16) | 0.0215 (15) | 0.0267 (15) | 0.0035 (13) | 0.0199 (13) | 0.0029 (12) |
C29 | 0.0245 (15) | 0.0220 (15) | 0.0229 (15) | −0.0020 (12) | 0.0123 (12) | −0.0011 (12) |
C30 | 0.0384 (19) | 0.0301 (18) | 0.0367 (18) | −0.0122 (15) | 0.0198 (16) | −0.0123 (15) |
C31 | 0.0368 (19) | 0.0273 (17) | 0.042 (2) | 0.0074 (14) | 0.0199 (16) | 0.0100 (15) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.297 (3) | C11—H11C | 0.98 |
Cd1—S1 | 2.4337 (7) | C12—H12A | 0.98 |
Cd1—S2 | 2.4351 (7) | C12—H12B | 0.98 |
Cd1—O1 | 2.6165 (19) | C12—H12C | 0.98 |
Cd1—O4 | 2.5978 (19) | C13—C14 | 1.512 (4) |
Cd1—Si2 | 3.1802 (8) | C13—C15 | 1.520 (4) |
Cd1—Si1 | 3.1858 (8) | C13—C16 | 1.524 (5) |
S1—Si1 | 2.0842 (10) | C14—H14A | 0.98 |
S2—Si2 | 2.0847 (10) | C14—H14B | 0.98 |
Si1—O1 | 1.653 (2) | C14—H14C | 0.98 |
Si1—O2 | 1.627 (2) | C15—H15A | 0.98 |
Si1—O3 | 1.627 (2) | C15—H15B | 0.98 |
Si2—O4 | 1.656 (2) | C15—H15C | 0.98 |
Si2—O5 | 1.626 (2) | C16—H16A | 0.98 |
Si2—O6 | 1.626 (2) | C16—H16B | 0.98 |
O1—C1 | 1.457 (3) | C16—H16C | 0.98 |
O2—C5 | 1.447 (3) | C17—C18 | 1.507 (5) |
O3—C9 | 1.447 (4) | C17—C20 | 1.511 (5) |
O4—C13 | 1.463 (3) | C17—C19 | 1.527 (5) |
O5—C17 | 1.446 (4) | C18—H18A | 0.98 |
O6—C21 | 1.452 (4) | C18—H18B | 0.98 |
N1—C25 | 1.339 (4) | C18—H18C | 0.98 |
N1—C29 | 1.343 (4) | C19—H19A | 0.98 |
C1—C2 | 1.508 (4) | C19—H19B | 0.98 |
C1—C3 | 1.520 (4) | C19—H19C | 0.98 |
C1—C4 | 1.528 (5) | C20—H20A | 0.98 |
C2—H2A | 0.98 | C20—H20B | 0.98 |
C2—H2B | 0.98 | C20—H20C | 0.98 |
C2—H2C | 0.98 | C21—C24 | 1.516 (5) |
C3—H3A | 0.98 | C21—C22 | 1.521 (4) |
C3—H3B | 0.98 | C21—C23 | 1.525 (4) |
C3—H3C | 0.98 | C22—H22A | 0.98 |
C4—H4A | 0.98 | C22—H22B | 0.98 |
C4—H4B | 0.98 | C22—H22C | 0.98 |
C4—H4C | 0.98 | C23—H23A | 0.98 |
C5—C6 | 1.510 (5) | C23—H23B | 0.98 |
C5—C8 | 1.518 (4) | C23—H23C | 0.98 |
C5—C7 | 1.529 (4) | C24—H24A | 0.98 |
C6—H6A | 0.98 | C24—H24B | 0.98 |
C6—H6B | 0.98 | C24—H24C | 0.98 |
C6—H6C | 0.98 | C25—C26 | 1.394 (4) |
C7—H7A | 0.98 | C25—H25 | 0.95 |
C7—H7B | 0.98 | C26—C27 | 1.381 (4) |
C7—H7C | 0.98 | C26—C30 | 1.501 (4) |
C8—H8A | 0.98 | C27—C28 | 1.384 (4) |
C8—H8B | 0.98 | C27—H27 | 0.95 |
C8—H8C | 0.98 | C28—C29 | 1.394 (4) |
C9—C10 | 1.523 (5) | C28—C31 | 1.503 (4) |
C9—C11 | 1.528 (5) | C29—H29 | 0.95 |
C9—C12 | 1.528 (5) | C30—H30A | 0.98 |
C10—H10A | 0.98 | C30—H30B | 0.98 |
C10—H10B | 0.98 | C30—H30C | 0.98 |
C10—H10C | 0.98 | C31—H31A | 0.98 |
C11—H11A | 0.98 | C31—H31B | 0.98 |
C11—H11B | 0.98 | C31—H31C | 0.98 |
| | | |
N1—Cd1—S1 | 107.09 (6) | H10A—C10—H10C | 109.5 |
N1—Cd1—S2 | 105.62 (6) | H10B—C10—H10C | 109.5 |
S1—Cd1—S2 | 147.29 (3) | C9—C11—H11A | 109.5 |
N1—Cd1—O1 | 96.18 (7) | C9—C11—H11B | 109.5 |
S1—Cd1—O1 | 71.90 (4) | H11A—C11—H11B | 109.5 |
S2—Cd1—O1 | 104.47 (5) | C9—C11—H11C | 109.5 |
N1—Cd1—O4 | 94.37 (7) | H11A—C11—H11C | 109.5 |
S1—Cd1—O4 | 105.33 (5) | H11B—C11—H11C | 109.5 |
S2—Cd1—O4 | 72.10 (5) | C9—C12—H12A | 109.5 |
O4—Cd1—O1 | 169.43 (7) | C9—C12—H12B | 109.5 |
N1—Cd1—Si2 | 99.15 (6) | H12A—C12—H12B | 109.5 |
S1—Cd1—Si2 | 131.44 (2) | C9—C12—H12C | 109.5 |
S2—Cd1—Si2 | 40.95 (2) | H12A—C12—H12C | 109.5 |
O4—Cd1—Si2 | 31.29 (4) | H12B—C12—H12C | 109.5 |
O1—Cd1—Si2 | 144.98 (4) | O4—C13—C14 | 105.5 (2) |
N1—Cd1—Si1 | 101.31 (6) | O4—C13—C15 | 110.7 (2) |
S1—Cd1—Si1 | 40.86 (2) | C14—C13—C15 | 111.0 (3) |
S2—Cd1—Si1 | 130.52 (2) | O4—C13—C16 | 108.0 (2) |
O4—Cd1—Si1 | 145.67 (5) | C14—C13—C16 | 110.6 (3) |
O1—Cd1—Si1 | 31.17 (4) | C15—C13—C16 | 110.8 (3) |
Si2—Cd1—Si1 | 159.54 (2) | C13—C14—H14A | 109.5 |
Si1—S1—Cd1 | 89.34 (3) | C13—C14—H14B | 109.5 |
Si2—S2—Cd1 | 89.08 (3) | H14A—C14—H14B | 109.5 |
O2—Si1—O3 | 106.07 (11) | C13—C14—H14C | 109.5 |
O2—Si1—O1 | 104.27 (10) | H14A—C14—H14C | 109.5 |
O3—Si1—O1 | 112.27 (11) | H14B—C14—H14C | 109.5 |
O2—Si1—S1 | 115.10 (8) | C13—C15—H15A | 109.5 |
O3—Si1—S1 | 114.21 (8) | C13—C15—H15B | 109.5 |
O1—Si1—S1 | 104.61 (8) | H15A—C15—H15B | 109.5 |
O2—Si1—Cd1 | 119.51 (8) | C13—C15—H15C | 109.5 |
O3—Si1—Cd1 | 134.28 (8) | H15A—C15—H15C | 109.5 |
O1—Si1—Cd1 | 55.03 (7) | H15B—C15—H15C | 109.5 |
S1—Si1—Cd1 | 49.81 (3) | C13—C16—H16A | 109.5 |
O6—Si2—O5 | 106.20 (11) | C13—C16—H16B | 109.5 |
O6—Si2—O4 | 112.82 (11) | H16A—C16—H16B | 109.5 |
O5—Si2—O4 | 104.29 (11) | C13—C16—H16C | 109.5 |
O6—Si2—S2 | 113.71 (8) | H16A—C16—H16C | 109.5 |
O5—Si2—S2 | 115.31 (8) | H16B—C16—H16C | 109.5 |
O4—Si2—S2 | 104.28 (8) | O5—C17—C18 | 110.6 (2) |
O6—Si2—Cd1 | 134.32 (8) | O5—C17—C20 | 105.7 (3) |
O5—Si2—Cd1 | 119.36 (8) | C18—C17—C20 | 111.8 (3) |
O4—Si2—Cd1 | 54.56 (7) | O5—C17—C19 | 106.7 (3) |
S2—Si2—Cd1 | 49.96 (3) | C18—C17—C19 | 111.1 (3) |
C1—O1—Si1 | 130.75 (18) | C20—C17—C19 | 110.7 (3) |
C1—O1—Cd1 | 133.90 (16) | C17—C18—H18A | 109.5 |
Si1—O1—Cd1 | 93.80 (8) | C17—C18—H18B | 109.5 |
C5—O2—Si1 | 131.82 (18) | H18A—C18—H18B | 109.5 |
C9—O3—Si1 | 132.46 (19) | C17—C18—H18C | 109.5 |
C13—O4—Si2 | 130.78 (18) | H18A—C18—H18C | 109.5 |
C13—O4—Cd1 | 133.88 (16) | H18B—C18—H18C | 109.5 |
Si2—O4—Cd1 | 94.15 (8) | C17—C19—H19A | 109.5 |
C17—O5—Si2 | 131.67 (19) | C17—C19—H19B | 109.5 |
C21—O6—Si2 | 132.51 (18) | H19A—C19—H19B | 109.5 |
C25—N1—C29 | 118.4 (3) | C17—C19—H19C | 109.5 |
C25—N1—Cd1 | 120.7 (2) | H19A—C19—H19C | 109.5 |
C29—N1—Cd1 | 120.9 (2) | H19B—C19—H19C | 109.5 |
O1—C1—C2 | 106.2 (2) | C17—C20—H20A | 109.5 |
O1—C1—C3 | 111.4 (2) | C17—C20—H20B | 109.5 |
C2—C1—C3 | 111.6 (3) | H20A—C20—H20B | 109.5 |
O1—C1—C4 | 107.2 (2) | C17—C20—H20C | 109.5 |
C2—C1—C4 | 110.2 (3) | H20A—C20—H20C | 109.5 |
C3—C1—C4 | 110.1 (3) | H20B—C20—H20C | 109.5 |
C1—C2—H2A | 109.5 | O6—C21—C24 | 108.8 (3) |
C1—C2—H2B | 109.5 | O6—C21—C22 | 105.0 (2) |
H2A—C2—H2B | 109.5 | C24—C21—C22 | 110.5 (3) |
C1—C2—H2C | 109.5 | O6—C21—C23 | 110.2 (2) |
H2A—C2—H2C | 109.5 | C24—C21—C23 | 111.8 (3) |
H2B—C2—H2C | 109.5 | C22—C21—C23 | 110.3 (3) |
C1—C3—H3A | 109.5 | C21—C22—H22A | 109.5 |
C1—C3—H3B | 109.5 | C21—C22—H22B | 109.5 |
H3A—C3—H3B | 109.5 | H22A—C22—H22B | 109.5 |
C1—C3—H3C | 109.5 | C21—C22—H22C | 109.5 |
H3A—C3—H3C | 109.5 | H22A—C22—H22C | 109.5 |
H3B—C3—H3C | 109.5 | H22B—C22—H22C | 109.5 |
C1—C4—H4A | 109.5 | C21—C23—H23A | 109.5 |
C1—C4—H4B | 109.5 | C21—C23—H23B | 109.5 |
H4A—C4—H4B | 109.5 | H23A—C23—H23B | 109.5 |
C1—C4—H4C | 109.5 | C21—C23—H23C | 109.5 |
H4A—C4—H4C | 109.5 | H23A—C23—H23C | 109.5 |
H4B—C4—H4C | 109.5 | H23B—C23—H23C | 109.5 |
O2—C5—C6 | 111.2 (3) | C21—C24—H24A | 109.5 |
O2—C5—C8 | 105.6 (2) | C21—C24—H24B | 109.5 |
C6—C5—C8 | 110.7 (3) | H24A—C24—H24B | 109.5 |
O2—C5—C7 | 108.4 (2) | C21—C24—H24C | 109.5 |
C6—C5—C7 | 110.5 (3) | H24A—C24—H24C | 109.5 |
C8—C5—C7 | 110.3 (3) | H24B—C24—H24C | 109.5 |
C5—C6—H6A | 109.5 | N1—C25—C26 | 122.9 (3) |
C5—C6—H6B | 109.5 | N1—C25—H25 | 118.5 |
H6A—C6—H6B | 109.5 | C26—C25—H25 | 118.5 |
C5—C6—H6C | 109.5 | C27—C26—C25 | 117.0 (3) |
H6A—C6—H6C | 109.5 | C27—C26—C30 | 122.6 (3) |
H6B—C6—H6C | 109.5 | C25—C26—C30 | 120.4 (3) |
C5—C7—H7A | 109.5 | C26—C27—C28 | 121.8 (3) |
C5—C7—H7B | 109.5 | C26—C27—H27 | 119.1 |
H7A—C7—H7B | 109.5 | C28—C27—H27 | 119.1 |
C5—C7—H7C | 109.5 | C27—C28—C29 | 116.6 (3) |
H7A—C7—H7C | 109.5 | C27—C28—C31 | 123.1 (3) |
H7B—C7—H7C | 109.5 | C29—C28—C31 | 120.4 (3) |
C5—C8—H8A | 109.5 | N1—C29—C28 | 123.2 (3) |
C5—C8—H8B | 109.5 | N1—C29—H29 | 118.4 |
H8A—C8—H8B | 109.5 | C28—C29—H29 | 118.4 |
C5—C8—H8C | 109.5 | C26—C30—H30A | 109.5 |
H8A—C8—H8C | 109.5 | C26—C30—H30B | 109.5 |
H8B—C8—H8C | 109.5 | H30A—C30—H30B | 109.5 |
O3—C9—C10 | 105.6 (3) | C26—C30—H30C | 109.5 |
O3—C9—C11 | 108.7 (3) | H30A—C30—H30C | 109.5 |
C10—C9—C11 | 110.1 (3) | H30B—C30—H30C | 109.5 |
O3—C9—C12 | 110.2 (3) | C28—C31—H31A | 109.5 |
C10—C9—C12 | 110.9 (3) | C28—C31—H31B | 109.5 |
C11—C9—C12 | 111.2 (3) | H31A—C31—H31B | 109.5 |
C9—C10—H10A | 109.5 | C28—C31—H31C | 109.5 |
C9—C10—H10B | 109.5 | H31A—C31—H31C | 109.5 |
H10A—C10—H10B | 109.5 | H31B—C31—H31C | 109.5 |
C9—C10—H10C | 109.5 | | |
| | | |
N1—Cd1—S1—Si1 | −87.60 (7) | S1—Si1—O2—C5 | 56.8 (3) |
S2—Cd1—S1—Si1 | 92.15 (5) | Cd1—Si1—O2—C5 | 113.2 (2) |
O4—Cd1—S1—Si1 | 172.78 (5) | O2—Si1—O3—C9 | 163.8 (2) |
O1—Cd1—S1—Si1 | 3.43 (5) | O1—Si1—O3—C9 | −82.9 (3) |
Si2—Cd1—S1—Si1 | 152.84 (3) | S1—Si1—O3—C9 | 36.0 (3) |
N1—Cd1—S2—Si2 | −85.97 (6) | Cd1—Si1—O3—C9 | −20.6 (3) |
S1—Cd1—S2—Si2 | 94.27 (5) | O6—Si2—O4—C13 | −62.2 (3) |
O4—Cd1—S2—Si2 | 3.62 (5) | O5—Si2—O4—C13 | 52.6 (3) |
O1—Cd1—S2—Si2 | 173.21 (5) | S2—Si2—O4—C13 | 173.9 (2) |
Si1—Cd1—S2—Si2 | 153.58 (3) | Cd1—Si2—O4—C13 | 168.6 (3) |
Cd1—S1—Si1—O2 | 108.45 (9) | O6—Si2—O4—Cd1 | 129.12 (9) |
Cd1—S1—Si1—O3 | −128.48 (9) | O5—Si2—O4—Cd1 | −116.08 (9) |
Cd1—S1—Si1—O1 | −5.34 (8) | S2—Si2—O4—Cd1 | 5.25 (8) |
N1—Cd1—Si1—O2 | 3.92 (10) | N1—Cd1—O4—C13 | −67.6 (2) |
S1—Cd1—Si1—O2 | −99.20 (9) | S1—Cd1—O4—C13 | 41.4 (2) |
S2—Cd1—Si1—O2 | 126.07 (9) | S2—Cd1—O4—C13 | −172.6 (2) |
O4—Cd1—Si1—O2 | −111.60 (11) | O1—Cd1—O4—C13 | 114.8 (3) |
O1—Cd1—Si1—O2 | 87.12 (12) | Si2—Cd1—O4—C13 | −168.1 (3) |
Si2—Cd1—Si1—O2 | −177.39 (9) | Si1—Cd1—O4—C13 | 49.8 (3) |
N1—Cd1—Si1—O3 | −171.13 (12) | N1—Cd1—O4—Si2 | 100.43 (10) |
S1—Cd1—Si1—O3 | 85.75 (11) | S1—Cd1—O4—Si2 | −150.50 (7) |
S2—Cd1—Si1—O3 | −48.99 (11) | S2—Cd1—O4—Si2 | −4.58 (7) |
O4—Cd1—Si1—O3 | 73.35 (14) | O1—Cd1—O4—Si2 | −77.2 (3) |
O1—Cd1—Si1—O3 | −87.94 (14) | Si1—Cd1—O4—Si2 | −142.12 (6) |
Si2—Cd1—Si1—O3 | 7.56 (13) | O6—Si2—O5—C17 | −46.8 (3) |
N1—Cd1—Si1—O1 | −83.20 (10) | O4—Si2—O5—C17 | −166.2 (2) |
S1—Cd1—Si1—O1 | 173.69 (10) | S2—Si2—O5—C17 | 80.1 (3) |
S2—Cd1—Si1—O1 | 38.95 (9) | Cd1—Si2—O5—C17 | 136.7 (2) |
O4—Cd1—Si1—O1 | 161.28 (12) | O5—Si2—O6—C21 | 162.7 (2) |
Si2—Cd1—Si1—O1 | 95.49 (10) | O4—Si2—O6—C21 | −83.7 (3) |
N1—Cd1—Si1—S1 | 103.12 (7) | S2—Si2—O6—C21 | 34.8 (3) |
S2—Cd1—Si1—S1 | −134.74 (4) | Cd1—Si2—O6—C21 | −21.6 (3) |
O4—Cd1—Si1—S1 | −12.40 (9) | S1—Cd1—N1—C25 | 41.1 (2) |
O1—Cd1—Si1—S1 | −173.69 (10) | S2—Cd1—N1—C25 | −138.7 (2) |
Si2—Cd1—Si1—S1 | −78.19 (6) | O4—Cd1—N1—C25 | 148.7 (2) |
Cd1—S2—Si2—O6 | −128.88 (9) | O1—Cd1—N1—C25 | −31.8 (2) |
Cd1—S2—Si2—O5 | 108.12 (9) | Si2—Cd1—N1—C25 | 179.8 (2) |
Cd1—S2—Si2—O4 | −5.59 (8) | Si1—Cd1—N1—C25 | −0.7 (2) |
N1—Cd1—Si2—O6 | −171.64 (12) | S1—Cd1—N1—C29 | −141.4 (2) |
S1—Cd1—Si2—O6 | −49.00 (12) | S2—Cd1—N1—C29 | 38.8 (2) |
S2—Cd1—Si2—O6 | 85.04 (11) | O4—Cd1—N1—C29 | −33.8 (2) |
O4—Cd1—Si2—O6 | −88.31 (14) | O1—Cd1—N1—C29 | 145.7 (2) |
O1—Cd1—Si2—O6 | 73.54 (13) | Si2—Cd1—N1—C29 | −2.7 (2) |
Si1—Cd1—Si2—O6 | 9.67 (13) | Si1—Cd1—N1—C29 | 176.8 (2) |
N1—Cd1—Si2—O5 | 3.65 (10) | Si1—O1—C1—C2 | 150.8 (2) |
S1—Cd1—Si2—O5 | 126.29 (9) | Cd1—O1—C1—C2 | −47.2 (3) |
S2—Cd1—Si2—O5 | −99.67 (9) | Si1—O1—C1—C3 | 29.2 (4) |
O4—Cd1—Si2—O5 | 86.98 (12) | Cd1—O1—C1—C3 | −168.9 (2) |
O1—Cd1—Si2—O5 | −111.17 (11) | Si1—O1—C1—C4 | −91.4 (3) |
Si1—Cd1—Si2—O5 | −175.04 (9) | Cd1—O1—C1—C4 | 70.6 (3) |
N1—Cd1—Si2—O4 | −83.33 (11) | Si1—O2—C5—C6 | 35.7 (4) |
S1—Cd1—Si2—O4 | 39.31 (10) | Si1—O2—C5—C8 | 155.8 (2) |
S2—Cd1—Si2—O4 | 173.35 (10) | Si1—O2—C5—C7 | −86.0 (3) |
O1—Cd1—Si2—O4 | 161.85 (12) | Si1—O3—C9—C10 | 162.2 (2) |
Si1—Cd1—Si2—O4 | 97.97 (10) | Si1—O3—C9—C11 | −79.7 (3) |
N1—Cd1—Si2—S2 | 103.32 (6) | Si1—O3—C9—C12 | 42.4 (4) |
S1—Cd1—Si2—S2 | −134.04 (4) | Si2—O4—C13—C14 | 156.1 (2) |
O4—Cd1—Si2—S2 | −173.35 (10) | Cd1—O4—C13—C14 | −39.8 (3) |
O1—Cd1—Si2—S2 | −11.50 (9) | Si2—O4—C13—C15 | 35.9 (4) |
Si1—Cd1—Si2—S2 | −75.37 (6) | Cd1—O4—C13—C15 | −159.9 (2) |
O2—Si1—O1—C1 | 50.8 (3) | Si2—O4—C13—C16 | −85.6 (3) |
O3—Si1—O1—C1 | −63.6 (3) | Cd1—O4—C13—C16 | 78.6 (3) |
S1—Si1—O1—C1 | 172.0 (2) | Si2—O5—C17—C18 | −37.2 (4) |
Cd1—Si1—O1—C1 | 167.0 (3) | Si2—O5—C17—C20 | −158.4 (2) |
O2—Si1—O1—Cd1 | −116.26 (9) | Si2—O5—C17—C19 | 83.7 (3) |
O3—Si1—O1—Cd1 | 129.36 (9) | Si2—O6—C21—C24 | −82.0 (3) |
S1—Si1—O1—Cd1 | 4.98 (8) | Si2—O6—C21—C22 | 159.6 (2) |
N1—Cd1—O1—C1 | −64.7 (2) | Si2—O6—C21—C23 | 40.9 (4) |
S1—Cd1—O1—C1 | −170.7 (2) | C29—N1—C25—C26 | −1.4 (4) |
S2—Cd1—O1—C1 | 43.2 (2) | Cd1—N1—C25—C26 | 176.1 (2) |
O4—Cd1—O1—C1 | 112.9 (3) | N1—C25—C26—C27 | 3.1 (4) |
Si2—Cd1—O1—C1 | 51.0 (3) | N1—C25—C26—C30 | −176.0 (3) |
Si1—Cd1—O1—C1 | −166.4 (3) | C25—C26—C27—C28 | −1.8 (4) |
N1—Cd1—O1—Si1 | 101.66 (9) | C30—C26—C27—C28 | 177.2 (3) |
S1—Cd1—O1—Si1 | −4.34 (7) | C26—C27—C28—C29 | −1.0 (4) |
S2—Cd1—O1—Si1 | −150.43 (7) | C26—C27—C28—C31 | 179.4 (3) |
O4—Cd1—O1—Si1 | −80.7 (3) | C25—N1—C29—C28 | −1.6 (4) |
Si2—Cd1—O1—Si1 | −142.67 (6) | Cd1—N1—C29—C28 | −179.2 (2) |
O3—Si1—O2—C5 | −70.5 (2) | C27—C28—C29—N1 | 2.8 (4) |
O1—Si1—O2—C5 | 170.8 (2) | C31—C28—C29—N1 | −177.6 (3) |
Comparison of Cd—S and Cd—N bond lengths (Å) and geometry
for selected cadmium thiolates topCompound | Cd—X | Complex |
| | Geometry |
| X = S | |
(I)a | 2.4337 (7) | trig. bipyramidal |
| 2.4351 (7) | |
KIKHANb | 2.417 (2) | tetrahedral |
| 2.436 (2) | |
KIKHERb | 2.454 (3) | trig. bipyramidal |
| 2.474 (4) | |
FIKYAZ10b | 2.471 (3) | tetrahedral |
| 2.451 (3) | |
KELWAZc | 2.419 (3) | trigonal |
| 2.421 (3) | |
| 2.428 (3) | |
TABXAVd | 2.377 (6) | trigonal (tS)l |
| 2.583 (7) | trigonal (bS)l |
PAGBAAe | 2.409 (2) | trigonal (tS)l |
| 2.548 (2) | trigonal (bS)l |
ZOJLALf | 2.433 (3) | tetrahedral |
| 2.440 (3) | |
DILHAHg | 2.453 (3) | tetrahedral |
| 2.459 (3) | |
GUFFUIh | 2.466 (1) | tetrahedral |
| 2.467 (1) | |
JUKYAVi | 2.4806 (8) | tetrahedral |
| 2.4536 (8) | tetrahedral |
HOKFUIj | 2.460 (3) | sq. pyramidal |
| 2.474 (3) | |
| | |
| X = N | |
Ia | 2.297 (3) | trig. bipyramidal |
RAGDIMk | 2.340 (3) | tetrahedral |
FIKYAZ10b | 2.259 (9) | tetrahedral |
| 2.268 (9) | |
DILHAHg | 2.286 (8) | tetrahedral |
| 2.261 (8) | |
GUFFUIh | 2.275 (4) | tetrahedral |
| 2.296 (4) | |
JUQYAVi | 2.261 (2) | tetrahedral |
| 2.245 (2) | |
Notes: (a) this work;
(b) Santos et al. (1990) {KIKHAN is
bis(2,4,6-tri-isopropylbenzenethiolato)(bipyridyl-N,N')
cadmium(II), KIKHER is
bis[(µ2-2,4,6-tri-isopropylbenzenethiolato-S,S')
(1,10-phenanthroline-N,N')cadmium(II)],
FIKYAZ10 is
bis(2,4,6-tri-isopropylbenzenethiolato)bis(N-methylimidazol-3-yl)
cadmium(II)};
(c) Gruff & Koch (1990) {KELWAZ is
tetraphenylphosphonium tris[(2,4,6-tri-isopropyl)benzenethiolato]
cadmium(II) dimethylformamide isopropanol solvate};
(d) Bochmann et al. (1990) {TABXAV is
bis[(µ2-2,4,6-tri-tert-butylbenzenethiolato-S,S)
(2,4,6-tri-tert-butylbenzenethiolato-S)cadmium(II)]};
(e) Wojnowski et al. (1992) {PAGBAA is
bis[(µ2-tri-tert-butoxysilanethiolato)
(tri-tert-butoxysilanethiolato)cadmium(II)]};
(f) Edwards et al. (1996) [ZOJLAL is
(tetramethylethylenediamine)bis(tritylthiolato)cadmium(II)];
(g) Mugesh et al. (1999) {DILHAH is
bis[2-(4,4-dimethyl-2-oxazolinyl)phenylthiolato-N,S]cadmium(II)];
(h) Otto et al. (1999) {GUFFUI is
bis(N-methylimidazole)bis[N-(2-thiophenyl)-2,5-dimethylpyrrole]
cadmium(II)};
(i) Sun et al. (1999) {JUQJAV is
bis[(2-(benzoylamino)benzenethiolato]
(N-methylimidazole)cadmium(II) hemihydrate};
(j) Pérez-Lourido et al. (1999) [HOKFUI is bis(2-diphenyl(oxo)
phosphanyl-6-trimethylsilylphenylthiolato)(methanol) cadmium(II)];
(k) Nyman et al. (1997) [RAGDIM is
bis(3,5-dimethylpyridine)bis(thiopivaloato)cadmium(II)];
(l) tS denotes terminal S; bS denotes bridged S. |