Crystallography Open Database

Information card for entry 7128414

Preview

Coordinates	7128414.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) diperchlorate acetonitrile solvate
Formula	C28 H27 Cl2 Fe N13 O10
Calculated formula	C28 H27 Cl2 Fe N13 O10
Title of publication	The number and shape of lattice solvent molecules controls spin-crossover in an isomorphous series of crystalline solvate salts.
Authors of publication	Berdiell, Izar Capel; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Halcrow, Malcolm A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	53
Pages of publication	6566 - 6569
a	8.3202 ± 0.0008 Å
b	12.3819 ± 0.0008 Å
c	17.5192 ± 0.0009 Å
α	81.925 ± 0.005°
β	78.76 ± 0.006°
γ	85.352 ± 0.006°
Cell volume	1750 ± 0.2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 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	0.0963
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.252
Weighted residual factors for all reflections included in the refinement	0.2599
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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

Version history

Revision	Date	Message	Files
267004 (current)	2021-07-05	cif/ Updating files of 7128414, 7128415, 7128416, 7128417, 7128418, 7128419, 7128420, 7128421, 7128422, 7128423, 7128424, 7128425, 7128426, 7128427, 7128428, 7128429, 7128430, 7128431 Original log message: Adding full bibliography for 7128414--7128431.cif.	7128414.cif
265798	2021-06-05	cif/ Adding structures of 7128414 via cif-deposit CGI script.	7128414.cif