Crystallography Open Database

Information card for entry 2311889

Preview

Coordinates	2311889.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(tetra-<i>n</i>-butylammonium) diaquabis(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide-6-carboxylato-κ<i>N</i>^1^)cobalt(II) 1.8-hydrate
Formula	C42 H83.6 Co N6 O11.8
Calculated formula	C42 H80 Co N6 O11.8
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	12.363 ± 0.0004 Å
b	12.6281 ± 0.0005 Å
c	16.3765 ± 0.0006 Å
α	89.948 ± 0.003°
β	95.46 ± 0.003°
γ	96.455 ± 0.003°
Cell volume	2528.86 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1078
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2311889.cif