Crystallography Open Database

Information card for entry 2300732

Preview

Coordinates	2300732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Ca O10
Calculated formula	C4 H12 Ca O10
Title of publication	Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.
Authors of publication	Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael
Journal of publication	Journal of applied crystallography
Year of publication	2024
Journal volume	57
Journal issue	Pt 1
Pages of publication	161 - 174
a	9.1718 ± 0.0004 Å
b	9.5882 ± 0.0003 Å
c	10.5502 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	927.8 ± 0.06 Å³
Cell temperature	120.02 ± 0.1 K
Ambient diffraction temperature	120.02 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
290340 (current)	2024-03-05	cif/ Updating files of 2300730, 2300731, 2300732, 2300733 Original log message: Adding full bibliography for 2300730--2300733.cif.	2300732.cif
289676	2024-02-05	cif/ Adding structures of 2300732 via cif-deposit CGI script.	2300732.cif