Crystallography Open Database

Information card for entry 1577448

Preview

Coordinates	1577448.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NU-2505
Formula	C10 H11 Lu O13
Calculated formula	C10 H11 Lu O12.99
Title of publication	Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity
Authors of publication	Gaidimas, Madeleine A.; Kim, Gyu-Hee; Ye, Zi-Ming; Magdalenski, Julian S.; Barker, Nathaniel M.; Mandal, Abhijoy; Darvish, Kourosh; Kirlikovali, Kent O.; Bernales, Varinia; Aspuru-Guzik, Alán; Malliakas, Christos D.; Farha, Omar K.
Journal of publication	Chemical Science
Year of publication	2026
a	11.2564 ± 0.0002 Å
b	19.5445 ± 0.0003 Å
c	6.5944 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1450.77 ± 0.04 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	4
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation probe	x-ray
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
306665 (current)	2026-06-26	cif/ Adding structures of 1577447, 1577448, 1577449, 1577450, 1577451 via cif-deposit CGI script.	1577448.cif