Crystallography Open Database

Information card for entry 3500004

Preview

Coordinates	3500004.cif

Structure parameters

Formula	C12 H12 Co N10 O2 S2
Calculated formula	C12 H12 Co N10 O2 S2
SMILES	S=C=N[Co]([n]1cnn2c1nccc2)([n]1cnn2c1nccc2)(N=C=S)([OH2])[OH2]
Authors of publication	Abderrahman Rahmani; M. Angustias Romero; Miguel Quirós; Juan M. Salas; René Faure
Journal of publication	Personal communication to COD
Year of publication	2011
a	9.023 ± 0.001 Å
b	12.463 ± 0.001 Å
c	14.771 ± 0.001 Å
α	90°
β	147.229 ± 0.005°
γ	90°
Cell volume	899.1 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0239
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
176722 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500004.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	3500004.cif
24474	2011-08-24	../uploads/cif-deposit/cod/cif Adding structures of 3500004 via cif-deposit CGI script.	3500004.cif