Crystallography Open Database

Information card for entry 1574389

Preview

Coordinates	1574389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(perchlorate)
Formula	C24 H22 Cl2 Fe N10 O8
Calculated formula	C24 H22 Cl2 Fe N10 O8
Title of publication	The Impact of Whole-Molecule Disorder on Spin-Crossover in a Family of Isomorphous Molecular Crystals
Authors of publication	Sephton, Holly E.; Watson, Rhiannon L.; Shahid, Namrah; Vasili, Hari Babu; Baker, Daniel; Saha, Dipankar; Berdiell, Izar Capel; Pask, Christopher M.; Cespedes, Oscar; Halcrow, Malcolm
Journal of publication	Chemical Science
Year of publication	2025
a	9.057 ± 0.0003 Å
b	9.1234 ± 0.0002 Å
c	18.0236 ± 0.0004 Å
α	90°
β	97.553 ± 0.002°
γ	90°
Cell volume	1476.38 ± 0.07 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 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	0.0807
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299257 (current)	2025-04-11	cif/ Adding structures of 1574389, 1574390, 1574391, 1574392, 1574393 via cif-deposit CGI script.	1574389.cif