Crystallography Open Database

Information card for entry 7129212

Preview

Coordinates	7129212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H129.4 Mn24 N17.2 O64.4
Calculated formula	C114 H123.2 Mn24 N17.2 O64.4
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	18.4677 ± 0.0008 Å
b	19.8514 ± 0.0008 Å
c	25.7641 ± 0.0007 Å
α	67.98 ± 0.003°
β	85.789 ± 0.003°
γ	87.81 ± 0.004°
Cell volume	8732.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.2063
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7129212.cif