Crystallography Open Database

Information card for entry 1549715

Preview

Coordinates	1549715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H157 K2 Mn8 N O42
Calculated formula	C86 H157 K2 Mn8 N O42
Title of publication	Water oxidation by a manganese‒potassium cluster: Mn oxide as a kinetically dominant “true” catalyst for water oxidation
Authors of publication	Mousazade, Younes; Mohammadi, Mohammad Reza; Chernev, Petko; Bikas, Rahman; Bagheri, Robabeh; Song, Zhenlun; Lis, Tadeusz; Dau, Holger; Najafpour, Mohammad Mahdi
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	17
Pages of publication	4390
a	18.998 ± 0.006 Å
b	15.678 ± 0.004 Å
c	20.236 ± 0.009 Å
α	90°
β	100.84 ± 0.04°
γ	90°
Cell volume	5920 ± 4 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.153
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
227966 (current)	2019-11-17	cif/ Updating files of 1549715 Original log message: Adding full bibliography for 1549715.cif.	1549715.cif
209193	2018-07-23	cif/ Adding structures of 1549715 via cif-deposit CGI script.	1549715.cif