Crystallography Open Database

Information card for entry 7009491

Preview

Coordinates	7009491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H155 Co6 N52 Na O18 S9
Calculated formula	C107 H155 Co6 N52 Na O18 S9
SMILES	C1(=[O][Co]2345Oc6nc(N(CC)CC)nc7Sc8nc(N(CC)CC)nc9O[Co]%10%11([OH2])([OH2])[O]=c%12nc(N(CC)CC)nc%13Sc%14[n](c(O2)nc(N(CC)CC)n%14)[Co](O(C(=O)c2ccccc2)[Na]2%14%15([O]=c%16[nH]c(N(CC)CC)nc%17S[Co]%18%19([n]%20c([nH]c(nc%20S%18)N(CC)CC)[O]%102)(Sc2nc(N(CC)CC)[nH]c(=[O]%14)[n]%192)[n]%16%17)[O]%11c2[nH]c(nc(n2)N(CC)CC)S[Co]2%10([n]%11c(nc([nH]c%11=[O]%15)N(CC)CC)S2)([n]2c(S%10)nc(N(CC)CC)[nH]c2=[O]4)Sc2[nH]c(=[O]3)nc(N(CC)CC)n2)([n]%12%13)[O]5[Co](O1)([n]89)[n]67)c1ccccc1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N
Title of publication	Inter-ligand reactions: in situ formation of new polydentate ligands
Authors of publication	Coxall, Robert A.; Harris, Steven G.; Henderson, David K.; Parsons, Simon; Tasker, Peter A.; Winpenny, Richard E. P.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2349
a	19.6882 ± 0.0008 Å
b	19.7229 ± 0.0008 Å
c	39.7227 ± 0.0018 Å
α	90°
β	94.844 ± 0.002°
γ	90°
Cell volume	15369.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.2824
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.3073
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
179798 (current)	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 7/00/94.	7009491.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009491.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009491.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.	7009491.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009491.cif