Crystallography Open Database

Information card for entry 1571003

Preview

Coordinates	1571003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H94.96 Fe2 N6 Na2 O3 Si3
Calculated formula	C54 H94.962 Fe2 N6 Na2 O3 Si3
Title of publication	Cluster dynamics of heterometallic trinuclear clusters during ligand substitution, redox chemistry, and group transfer processes.
Authors of publication	Juda, Cristin E.; Handford, Rex C.; Bartholomew, Amymarie K.; Powers, Tamara M.; Gu, Nina X.; Meyer, Elisabeth; Roth, Nikolaj; Chen, Yu-Sheng; Zheng, Shao-Liang; Betley, Theodore A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8242 - 8248
a	11.04 ± 0.002 Å
b	14.175 ± 0.003 Å
c	21.29 ± 0.005 Å
α	106.479 ± 0.004°
β	93.058 ± 0.004°
γ	106.77 ± 0.004°
Cell volume	3025.6 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
292936 (current)	2024-07-05	cif/ Updating files of 1571003, 1571004, 1571005, 1571006, 1571007, 1571008, 1571009, 1571010, 1571011, 1571012, 1571013, 1571014, 1571015 Original log message: Adding full bibliography for 1571003--1571015.cif.	1571003.cif
289830	2024-02-16	cif/ Adding structures of 1571003, 1571004, 1571005, 1571006, 1571007, 1571008, 1571009, 1571010, 1571011, 1571012, 1571013, 1571014, 1571015 via cif-deposit CGI script.	1571003.cif