Crystallography Open Database

Information card for entry 7129211

Preview

Coordinates	7129211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H127 Mn23 N12 O61
Calculated formula	C99 H126 Mn23 N12 O61
Title of publication	High nuclearity structurally – related Mn supertetrahedral T4 aggregates
Authors of publication	Skordi, Katerina; Anastassiades, Antonis; Fournet, Adeline D.; Kumar, Rahul; Schulze, Michael; Wernsdorfer, Wolfgang; Christou, George; Nastopoulos, Vassilios; Perlepes, Spyros P.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.
Journal of publication	Chemical Communications
Year of publication	2021
a	31.9384 ± 0.0009 Å
b	31.9384 ± 0.0009 Å
c	31.9384 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	32579.1 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.2725
Residual factor for significantly intense reflections	0.1131
Weighted residual factors for significantly intense reflections	0.267
Weighted residual factors for all reflections included in the refinement	0.3764
Goodness-of-fit parameter for all reflections included in the refinement	0.879
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270528 (current)	2021-11-09	cif/ Adding structures of 7129210, 7129211, 7129212 via cif-deposit CGI script.	7129211.cif