Crystallography Open Database

Information card for entry 4060287

Preview

Coordinates	4060287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H60 B8 Fe2 N2 Si4
Calculated formula	C22 H60 B8 Fe2 N2 Si4
SMILES	[Fe]123456789%10[Fe]%11%12%13([BH]%14%154[BH]43[C]32([Si](C)(C)C)[C]21([Si](C)(C)C)[BH]5%11%14[BH]%15432)([BH]129[BH]38[C]47([Si](C)(C)C)[C]56([Si](C)(C)C)[BH]%10%121[BH]2345)[N](CC[N]%13(C)C)(C)C
Title of publication	Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 31. New Insights into Reaction Pathways of Carborane Ligand Systems: Synthetic, Structural, Spectroscopic, and Electrochemical Studies on Sandwich and Half-Sandwich Metallacarboranes of Iron, Cobalt, and Nickel
Authors of publication	Tomlinson, Susan; Zheng, Chong; Hosmane, Narayan S.; Yang, Jimin; Wang, Ying; Zhang, Hongming; Gray, Thomas G.; Demissie, Temesgen; Maguire, John A.; Baumann, Frank; Klein, Axel; Sarkar, Biprajit; Kaim, Wolfgang; Lipscomb, William N.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	9
Pages of publication	2177 - 2187
a	12.574 ± 0.001 Å
b	16.472 ± 0.001 Å
c	18.363 ± 0.002 Å
α	90°
β	92.06 ± 0.01°
γ	90°
Cell volume	3800.9 ± 0.6 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178491 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/02.	4060287.cif
133915	2015-03-14	cif/4/06/ (antanas@echidna.ibt.lt) Merging CIFs 4060287, 4060288, 4060289, 4060290, 4060291 with their original CIFs and updating their bibliography.	4060287.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060287.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.	4060287.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060287.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/'	4060287.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060287.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.	4060287.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)	4060287.cif