Crystallography Open Database

Information card for entry 2311891

Preview

Coordinates	2311891.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetra-<i>n</i>-butylammonium (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(2,4-dioxo-1,2,3,4-\ tetrahydropyrimidin-1-ide-6-carboxylato-κ<i>N</i>^1^)cobalt(III) trihydrate
Formula	C36 H54 Co N7 O11
Calculated formula	C36 H48 Co N7 O11
SMILES	[Co]123(N4C(=O)NC(=O)C=C4C(=O)O1)(N1C(=O)NC(=O)C=C1C(=O)O2)[n]1ccccc1c1[n]3cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
Title of publication	A phase transition caught in mid-course: independent and concomitant analyses of the monoclinic and triclinic structures of (<sup>n</sup>Bu<sub>4</sub>N)[Co(orotate)<sub>2</sub>(bipy)]·3H<sub>2</sub>O.
Authors of publication	Castro, Miguel; Falvello, Larry R.; Forcén-Vázquez, Elena; Guerra, Pablo; Al-Kenany, Nuha A; Martínez, Gema; Tomás, Milagros
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	731 - 742
a	12.9054 ± 0.0008 Å
b	9.3791 ± 0.0008 Å
c	16.129 ± 0.0012 Å
α	88.724 ± 0.006°
β	102.898 ± 0.006°
γ	88.528 ± 0.006°
Cell volume	1901.6 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.1377
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for significantly intense reflections	0.2251
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.439
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
246155 (current)	2019-12-26	cif/ Adding structures of 2311889, 2311890, 2311891, 2311892, 2311893, 2311894 via cif-deposit CGI script.	2311891.cif