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Information card for entry 2013522
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2013522.cif |
---|---|
Original IUCr paper | HTML |
Common name | [Co^II^~3~(DADIT)~3~](Cl)(PF~6~)~2~ |
---|---|
Formula | C30 H63 Cl Co3 F12 N6 P2 S3 |
Calculated formula | C30 H63 Cl Co3 F12 N6 P2 S3 |
SMILES | CC1(C)C(C)=[N]2CCC[N](C)(C)[Co]32([S]1[Co]124[N](=C(C(C)(C)[S]2[Co]256[N](=C(C(C)(C)[S]35)C)CCC[N]2(C)C)C)CCC[N]1(C)C)[Cl]46.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
Title of publication | A chloride ion contained in a cobalt `claw': [Co~3~(DADIT)~3~]Cl(PF~6~)~2~ |
Authors of publication | Shearer, Jason; Kaminsky, Werner; Kovacs, Julie, A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2003 |
Journal volume | 59 |
Journal issue | 9 |
Pages of publication | m379 - m380 |
a | 12.502 ± 0.0002 Å |
b | 17.204 ± 0.0003 Å |
c | 21.34 ± 0.0003 Å |
α | 90° |
β | 93.094 ± 0.0011° |
γ | 90° |
Cell volume | 4583.21 ± 0.13 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0569 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.0955 |
Weighted residual factors for all reflections included in the refinement | 0.1036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2013522.html
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Users of the data should acknowledge the original authors of the
structural data.