Crystallography Open Database

Information card for entry 1100839

Preview

Coordinates	1100839.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in_paper_30
Formula	C35 H27 Co O2 S4
Calculated formula	C35 H27 Co O2 S4
Title of publication	CpCo-Stabilized Cyclopentadienones from Cyclobutadiene Complexes: Experimental and Theoretical Investigations
Authors of publication	Schaefer, Carsten; Werz, Daniel B.; Staeb, Tobias H.; Gleiter, Rolf; Rominger, Frank
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	9
Pages of publication	2016 - 2113
a	10.3437 ± 0.0006 Å
b	10.4068 ± 0.0006 Å
c	14.8969 ± 0.0009 Å
α	93.53 ± 0.001°
β	93.912 ± 0.001°
γ	102.042 ± 0.001°
Cell volume	1559.9 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4060513
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100839.cif
133921	2015-03-14	cif/1/10/ (antanas@echidna.ibt.lt) Merging CIFs 1100835, 1100836, 1100837, 1100838, 1100839 with their original CIFs and updating their bibliography. Also, marking these entries as duplicates of CIFs 4060509, 4060510, 4060511, 4060512, 4060513.	1100839.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100839.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100839.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.	1100839.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100839.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100839.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100839.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100839.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100839.cif