Crystallography Open Database

Information card for entry 7000180

Preview

Coordinates	7000180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 Co N8 O2
Calculated formula	C19 H32 Co N8 O2
SMILES	[Co]12(OC(=O)C)([n]3c(C[N]1(CCC)Cc1[n]2c([nH]c1C)CC)c([nH]c3CC)C)N=N#N
Title of publication	Corroborative cobalt and zinc model compounds of α-amino-β-carboxymuconic-ε-semialdehyde decarboxylase (ACMSD)
Authors of publication	Gätjens, Jessica; Mullins, Christopher S.; Kampf, Jeff W.; Thuéry, Pierre; Pecoraro, Vincent L.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	1
Pages of publication	51 - 62
a	10.4185 ± 0.0006 Å
b	14.8957 ± 0.0006 Å
c	14.6449 ± 0.0009 Å
α	90°
β	93.668 ± 0.003°
γ	90°
Cell volume	2268.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179679 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/01.	7000180.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000180.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000180.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000180.cif