Crystallography Open Database

Information card for entry 1559589

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Coordinates	1559589.cif
Original paper (by DOI)	HTML

Structure parameters

Mineral name	DJV-444-desolv
Formula	C16 H8 Au2 Fe N6
Calculated formula	C16 H8 Au2 Fe N6
Title of publication	Guest induced reversible on-off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behaviour.
Authors of publication	Piñeiro-López, Lucía; Valverde-Muñoz, Francisco-Javier; Trzop, Elzbieta; Muñoz, M Carmen; Seredyuk, Maksym; Castells-Gil, Javier; da Silva, Iván; Martí-Gastaldo, Carlos; Collet, Eric; Real, José Antonio
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	4
Pages of publication	1317 - 1326
a	12.0682 ± 0.0004 Å
b	16.9687 ± 0.0004 Å
c	11.4632 ± 0.0003 Å
α	90°
β	94.888 ± 0.004°
γ	90°
Cell volume	2338.92 ± 0.11 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	1.72335
Goodness-of-fit parameter for all reflections	2.06458
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267062 (current)	2021-07-05	cif/ Updating files of 1559588, 1559589, 1559590, 1559591, 1559592, 1559593, 1559594, 1559595 Original log message: Adding full bibliography for 1559588--1559595.cif.	1559589.cif
262530	2021-03-05	cif/ Updating files of 1559588, 1559589, 1559590, 1559591, 1559592, 1559593, 1559594, 1559595 Original log message: Adding full bibliography for 1559588--1559595.cif.	1559589.cif
259330	2020-11-30	cif/ Adding structures of 1559588, 1559589, 1559590, 1559591, 1559592, 1559593, 1559594, 1559595 via cif-deposit CGI script.	1559589.cif