Crystallography Open Database

Information card for entry 1566397

Preview

Coordinates	1566397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 F12 Fe N14 P2 S4
Calculated formula	C42 H34 F12 Fe N14 P2 S4
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccccc1SSc1ncccc1.[Fe]1234([n]5c(cc[nH]5)c5cccc(c6[n]3[nH]cc6)[n]15)[n]1c(cc[nH]1)c1cccc(c3[n]4[nH]cc3)[n]21.n1ccccc1SSc1ncccc1
Title of publication	Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
Authors of publication	Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
Journal of publication	Chemical Science
Year of publication	2022
a	14.8052 ± 0.0007 Å
b	14.8052 ± 0.0007 Å
c	19.695 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3738.7 ± 0.5 Å³
Cell temperature	80.1 ± 0.7 K
Ambient diffraction temperature	80.1 ± 0.7 K
Number of distinct elements	7
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273036 (current)	2022-02-19	cif/ Adding structures of 1566379, 1566380, 1566381, 1566382, 1566383, 1566384, 1566385, 1566386, 1566387, 1566388, 1566389, 1566390, 1566391, 1566392, 1566393, 1566394, 1566395, 1566396, 1566397, 1566398, 1566399, 1566400, 1566401, 1566402 via cif-deposit CGI script.	1566397.cif