Crystallography Open Database

Information card for entry 7010697

Preview

Coordinates	7010697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H41 B Cl2 F31 Ir O1.5 P
Calculated formula	C49 H38 B Cl2 F31 Ir O1.5 P
Title of publication	Water, water, everywhere.† Synthesis and structures of perfluoroalkyl rhodium and iridium(III) compounds containing water ligands
Authors of publication	Hughes, Russell P.; Lindner, Danielle C.; Smith, Jeremy M.; Zhang, Donghui; Incarvito, Christopher D.; Lam, Kin-Chung; Liable-Sands, Louise M.; Sommer, Roger D.; Rheingold, Arnold L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	15
Pages of publication	2270
a	12.9162 ± 0.0003 Å
b	34.8748 ± 0.0006 Å
c	13.292 ± 0.0003 Å
α	90°
β	98.6911 ± 0.0003°
γ	90°
Cell volume	5918.6 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1155
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2404
Weighted residual factors for all reflections included in the refinement	0.2607
Goodness-of-fit parameter for all reflections included in the refinement	1.824
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010697.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010697.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010697.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.	7010697.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010697.cif