Crystallography Open Database

Information card for entry 7710441

Preview

Coordinates	7710441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1_250
Formula	C44 H32 Fe3 N18 O3 Pt3
Calculated formula	C44 H32 Fe3 N18 O3 Pt3
Title of publication	Co-existence of five- and six-coordinate iron(ii) species captured in a geometrically strained spin-crossover Hofmann framework
Authors of publication	Xu, Luonan; Xie, Zixi; Zenere, Katrina A.; Clegg, Jack K.; Kenny, Elise; Rijs, Nicole J.; Jameson, Guy N. L.; Kepert, Cameron J.; Powell, Benjamin J.; Neville, Suzanne M.
Journal of publication	Dalton Transactions
Year of publication	2022
a	7.398 ± 0.004 Å
b	13.352 ± 0.009 Å
c	14.812 ± 0.007 Å
α	96.57 ± 0.03°
β	102.935 ± 0.016°
γ	103.22 ± 0.03°
Cell volume	1366.9 ± 1.4 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275897 (current)	2022-06-08	cif/ Adding structures of 7710440, 7710441 via cif-deposit CGI script.	7710441.cif