Crystallography Open Database

Information card for entry 2311441

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Coordinates	2311441.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>fac</i>-Tricarbonylchloridobis(4-hydroxypyridine)rhenium(I)‒\ pyridin-4(1<i>H</i>)-one (1/1)
Formula	C18 H15 Cl N3 O6 Re
Calculated formula	C18 H15 Cl N3 O6 Re
SMILES	[Re](Cl)([n]1ccc(O)cc1)([n]1ccc(O)cc1)(C#[O])(C#[O])C#[O].O=C1C=CNC=C1
Title of publication	Crystal structure of <i>fac</i>-tri-carbonyl-chlorido-bis-(4-hy-droxy-pyridine)-rhenium(I)-pyridin-4(1<i>H</i>)-one (1/1).
Authors of publication	Argibay-Otero, Saray; Carballo, Rosa; Vázquez-López, Ezequiel M
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1551 - 1554
a	7.5235 ± 0.0013 Å
b	11.717 ± 0.002 Å
c	13.644 ± 0.002 Å
α	66.694 ± 0.004°
β	78.757 ± 0.004°
γ	81.374 ± 0.004°
Cell volume	1079.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.347
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
245889 (current)	2019-12-25	cif/ Adding structures of 2311441 via cif-deposit CGI script.	2311441.cif