Crystallography Open Database

Information card for entry 7009822

Preview

Coordinates	7009822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 B10 Cu Fe O3 P
Calculated formula	C22 H26 B10 Cu Fe O3 P
SMILES	[Fe]1234(C#[O])(C#[O])(C#[O])[CH]567[BH]891[B]1%10%11%122[H][Cu]2%13%14%12([B]%12%159%10([BH]968[BH]687[BH]745[BH]431[B]1%11%13%12([H]%14)[BH]674[BH]%15981)[H]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Contemporary bimetallic molecules: an unusual class of exo-closo metallacarbaboranes having no metal‒metal bonds
Authors of publication	Ellis, Dianne D.; Franken, Andreas; Jelliss, Paul A.; Kautz, Jason A.; Stone, F. Gordon A.; Yu, Pui-Yin
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	15
Pages of publication	2509
a	12.5862 ± 0.001 Å
b	12.7603 ± 0.001 Å
c	17.5809 ± 0.001 Å
α	90°
β	98.795 ± 0.01°
γ	90°
Cell volume	2790.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.2183
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2616
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
179802 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/98.	7009822.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009822.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009822.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.	7009822.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009822.cif