Crystallography Open Database

Information card for entry 7000784

Preview

Coordinates	7000784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H86 N6 O25 Rh12 Sn
Calculated formula	C61 H86 N6 O25 Rh12 Sn
SMILES	[Sn]1234567([Rh](C8=O)(C(=O)[Rh]5(C(=O)[Rh]78C#[O])C#[O])C#[O])([Rh](C#[O])(C(=O)[Rh]4(C#[O])C#[O])C(=O)[Rh]6(C#[O])C#[O])([Rh](C#[O])(C(=O)[Rh]14C#[O])C(=O)[Rh]2(C(=O)[Rh]3(C1=O)C#[O])C#[O])([Rh](C(=O)[Rh]1C#[O])(C#[O])C4=O).[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC
Title of publication	The loss of CO from [Rh12(μ12-Sn)(CO)27]4−: Synthesis, spectroscopic and structural characterization of the electron-deficient, icosahedral [Rh12(μ12-Sn)(CO)25]4− and [Rh12(μ12-Sn)(CO)26]4− tetra-anions
Authors of publication	Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Tiozzo, Cristina; Zacchini, Stefano; Heaton, Brian T.; Iggo, Johnathan A.; Zanello, Piero; Fedi, Serena; Garland, Marc V.; Li, Chuanzhao
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	12
Pages of publication	2217 - 2223
a	12.8773 ± 0.0014 Å
b	14.4853 ± 0.0016 Å
c	21.568 ± 0.002 Å
α	90°
β	98.23 ± 0.002°
γ	90°
Cell volume	3981.7 ± 0.7 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179685 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/07.	7000784.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000784.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000784.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7000784.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000784.cif