Crystallography Open Database

Information card for entry 4087569

Preview

Coordinates	4087569.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DP125 1,2-dicloroetano/hx
Formula	C40 H36 Au Cl5 Hg O4 P2
Calculated formula	C40 H36 Au Cl5 Hg O4 P2
SMILES	[Au]([P](c1c([Hg]2)cccc1)(c1ccccc1)c1ccccc1)[P](c1c2cccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].C(CCl)Cl.ClCCCl
Title of publication	Study of the Nature of Closed-Shell HgII···MI (M = Cu, Ag, Au) Interactions
Authors of publication	López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3029
a	10.9246 ± 0.0008 Å
b	13.0758 ± 0.001 Å
c	17.0443 ± 0.0008 Å
α	111.108 ± 0.004°
β	90.531 ± 0.004°
γ	113.305 ± 0.002°
Cell volume	2053.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2447
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
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
236857 (current)	2019-11-24	cif/ Adding structures of 4087569 via cif-deposit CGI script.	4087569.cif