Crystallography Open Database

Information card for entry 7008477

Preview

Coordinates	7008477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Cu N8 O5 S
Calculated formula	C36 H36 Cu N8 O5 S
SMILES	[Cu]12(N3C(=O)C(NC3=NC(OC)=[NH]1)(c1ccccc1)c1ccccc1)(N1C(=O)C(NC1=NC(OC)=[NH]2)(c1ccccc1)c1ccccc1)[O]=S(C)C
Title of publication	Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes.
Authors of publication	Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	15
Pages of publication	2563 - 2571
a	12.366 ± 0.003 Å
b	14.299 ± 0.003 Å
c	19.892 ± 0.004 Å
α	90°
β	105.054 ± 0.003°
γ	90°
Cell volume	3396.6 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0682
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179788 (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 7/00/84.	7008477.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008477.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008477.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.	7008477.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008477.cif