Crystallography Open Database

Information card for entry 1566392

Preview

Coordinates	1566392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 F12 Fe N14 P2
Calculated formula	C42 H34 F12 Fe N14 P2
SMILES	c1cc2c3cccc4[n]3[Fe]35([n]2[nH]1)([n]1c(cc[nH]1)c1[n]3c(ccc1)c1[n]5[nH]cc1)[n]1c4cc[nH]1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.c1cc(ccn1)c1ccncc1
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	14.9529 ± 0.0003 Å
b	14.8247 ± 0.0003 Å
c	21.0093 ± 0.0003 Å
α	90°
β	95.4899 ± 0.0017°
γ	90°
Cell volume	4635.82 ± 0.15 Å³
Cell temperature	298 ± 0.13 K
Ambient diffraction temperature	298 ± 0.13 K
Number of distinct elements	6
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	0.0686
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1566392.cif