Crystallography Open Database

Information card for entry 4060218

Preview

Coordinates	4060218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H99 B2 Fe N11 O
Calculated formula	C95 H99 B2 Fe N11 O
SMILES	C12=[Fe]3(=C4N(c5cccc(N2C=CN1c1c(cccc1C(C)C)C(C)C)[n]35)C=CN4c1c(cccc1C(C)C)C(C)C)([N]#CC)([N]#CC)[N]#CC.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.C(C)#N.C(#N)C.O.O
Title of publication	N-Heterocyclic Pincer Dicarbene Complexes of Iron(II): C-2 and C-5 Metalated Carbenes on the Same Metal Center
Authors of publication	Andreas A. Danopoulos; Nikolaos Tsoureas; Joseph A. Wright; Mark E. Light
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Pages of publication	166 - 168
a	33.261 ± 0.001 Å
b	30.9581 ± 0.0011 Å
c	20.083 ± 0.0008 Å
α	90°
β	125.329 ± 0.002°
γ	90°
Cell volume	16871.2 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4060218.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4060218.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060218.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060218.cif
21579	2011-06-23	smi/4 Adding SMILES of structures with atoms in special positions, with a few minor fixes in the corresponding CIFs. Also a few CIFs completed with data downloaded from Inorg. Chem.	4060218.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.	4060218.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.	4060218.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.	4060218.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4060218.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/'	4060218.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060218.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.	4060218.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)	4060218.cif