Crystallography Open Database

Information card for entry 2022580

2022579 << 2022580 >> 2022581

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Structure parameters

Chemical name	Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) tris(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobaltate(III) pentahydrate
Formula	C12 H34 Co2 N6 O17
Calculated formula	C12 H24 Co2 N6 O17
SMILES	[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Co]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.O.O.O.O.O
Title of publication	An X-ray investigation of stereoselectivity in the interactions of [Co(en)3]3+ with [Co(ox)3]3− (en is ethane-1,2-diamine and ox is oxalate)
Authors of publication	Gallagher, Megan K.; Baker, Jonathan; Black, Robert; Oliver, Allen G.; Lappin, A. Graham
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2022
Journal volume	78
Journal issue	4
a	8.606 ± 0.005 Å
b	12.153 ± 0.008 Å
c	13.562 ± 0.008 Å
α	77.48 ± 0.012°
β	74.393 ± 0.012°
γ	72.198 ± 0.012°
Cell volume	1286.6 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2363
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
273446 (current)	2022-03-05	cif/ hkl/ Adding structures of 2022580 via cif-deposit CGI script.	2022580.cif 2022580.hkl