Crystallography Open Database

Information card for entry 7004743

Preview

Coordinates	7004743.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C58 H44 Cl8 Co5 N30 S2
Calculated formula	C58 H44 Cl8 Co5 N30 S2
SMILES	c1cncc2[n]1[Co]134([n]5ccncc5N5c6cccc7[n]6[Co]689%10[n]%11c%12cccc%11N%11c%13[n](ccnc%13)[Co]%13%14%15([n]%16ccncc%16N%16c%17cccc([n]9%17)N([Co]156(N2%12)N(c1[n]3ccnc1)c1[n]8c(ccc1)N(c1cncc[n]%151)[Co]%10%11%14%16N7c1[n]%13ccnc1)c1[n]4ccnc1)N=C=S)N=C=S.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	First stable reduced form of [Co5]+10: fine tuning of linear pentacobalt(ii) complexes containing delocalized metal–metal bonds through ligand modification
Authors of publication	Wang, Wen-Zhen; Ismayilov, Rayyat Huseyn; Wang, Rui-Ren; Huang, Yi-Lin; Yeh, Chen-Yu; Lee, Gene-Hsiang; Peng, Shie-Ming
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	47
Pages of publication	6808 - 6816
a	12.2216 ± 0.0008 Å
b	21.3254 ± 0.0015 Å
c	26.4776 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6900.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7004743.cif
179751	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 7/00/47.	7004743.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 {}'	7004743.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004743.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004743.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.	7004743.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004743.cif