Crystallography Open Database

Information card for entry 7710440

Preview

Coordinates	7710440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1_100
Formula	C46 H38 Fe3 N18 O4 Pt3
Calculated formula	C46 H38 Fe3 N18 O4 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	7.313 ± 0.0004 Å
b	13.2786 ± 0.0008 Å
c	14.406 ± 0.0008 Å
α	96.397 ± 0.002°
β	103.288 ± 0.002°
γ	103.5 ± 0.002°
Cell volume	1303.55 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0358
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7710440.cif