Crystallography Open Database

Information card for entry 1558001

Preview

Coordinates	1558001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C204 H288 Cl2 Mn12 N10 O40
Calculated formula	C204 H270 Cl2 Mn12 N10 O40
Title of publication	A Brucite-Like Mixed-Valent Cluster Capped by [MnIIIp-tBu-calix[4]arene]− Moieties
Authors of publication	Coletta, Marco; Palacios, Maria A.; Brechin, Euan K.; Dalgarno, Scott J.
Journal of publication	Chemistry
Year of publication	2020
Journal volume	2
Journal issue	2
Pages of publication	253 - 261
a	16.144 ± 0.016 Å
b	19.437 ± 0.019 Å
c	22.33 ± 0.02 Å
α	110.119 ± 0.015°
β	104.06 ± 0.02°
γ	90.752 ± 0.015°
Cell volume	6346 ± 11 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	0.0719
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
258181 (current)	2020-10-07	cif/ Updating files of 1558001 Original log message: Adding full bibliography for 1558001.cif.	1558001.cif
251745	2020-05-05	cif/ Adding structures of 1558001 via cif-deposit CGI script.	1558001.cif