Crystallography Open Database

Information card for entry 7001382

Preview

Coordinates	7001382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H77 Cu12 N11 Na4 O11 S8
Calculated formula	C33 H77 Cu12 N11 Na4 O11 S8
SMILES	[Cu]1[S]([Cu][S]([Cu]2)[Cu][S]3[Cu]4)[Cu][S]4[Cu][S]([Cu]4)[Cu][S]1[Cu][S]2[Cu][S]4[Cu]3.[Na]1234[O]5(=CN(C)C)[Na]([O]1=CN(C)C)([O]14([Na]45([O]2(=CN(C)C)[Na]1([O]3=CN(C)C)([O]4=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
Title of publication	A [Cu16S10]4− cluster containing μ3- and μ4-sulfido ligands
Authors of publication	Yang, Lei; Wang, Zhaodong; Powell, Douglas R.; Houser, Robert P.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4439 - 4441
a	16.464 ± 0.004 Å
b	18.991 ± 0.005 Å
c	22.198 ± 0.006 Å
α	97.249 ± 0.007°
β	101.124 ± 0.007°
γ	92.058 ± 0.008°
Cell volume	6743 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1
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
209594 (current)	2018-08-12	cif/7/ Updating bibliography in entries 7001382-7001383, 7030691-7030692. Marking entries 7030691-7030692 as duplicates of entries 7001382-7001383.	7001382.cif
179710	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 7/00/13.	7001382.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7001382.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7001382.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001382.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.	7001382.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001382.cif