Crystallography Open Database

Information card for entry 2300758

Preview

Coordinates	2300758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 Au I4 O2 P2
Calculated formula	C36 H31 Au I4 O2 P2
Title of publication	The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2
Authors of publication	Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael
Journal of publication	Journal of Applied Crystallography
Year of publication	2025
Journal volume	58
Journal issue	2
a	9.23767 ± 0.00005 Å
b	10.52981 ± 0.00005 Å
c	10.54412 ± 0.00007 Å
α	102.093 ± 0.0005°
β	112.84 ± 0.0006°
γ	90.4679 ± 0.0004°
Cell volume	919.677 ± 0.01 Å³
Cell temperature	100 ± 0.15 K
Ambient diffraction temperature	100 ± 0.15 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
298345 (current)	2025-03-08	cif/ Adding structures of 2300757, 2300758 via cif-deposit CGI script.	2300758.cif