Crystallography Open Database

Information card for entry 1566396

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Coordinates	1566396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 F12 Fe N14 P2
Calculated formula	C46 H42 F12 Fe N14 P2
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	9.55236 ± 0.00016 Å
b	18.1504 ± 0.0003 Å
c	15.00388 ± 0.00019 Å
α	90°
β	102.111 ± 0.0014°
γ	90°
Cell volume	2543.46 ± 0.07 Å³
Cell temperature	189.99 ± 0.15 K
Ambient diffraction temperature	189.99 ± 0.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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