Crystallography Open Database

Information card for entry 7703089

Preview

Coordinates	7703089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H48 Fe N14 O5
Calculated formula	C61 H48 Fe N14 O5
Title of publication	Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)<sub>2</sub>] (ptp = 2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes.
Authors of publication	Senthil Kumar, Kuppusamy; Vela, Sergi; Heinrich, Benoît; Suryadevara, Nithin; Karmazin, Lydia; Bailly, Corinne; Ruben, Mario
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	4
Pages of publication	1022 - 1031
a	10.671 ± 0.003 Å
b	14.937 ± 0.004 Å
c	19.407 ± 0.006 Å
α	103.999 ± 0.005°
β	98.116 ± 0.006°
γ	95.146 ± 0.005°
Cell volume	2946.6 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.199
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247706 (current)	2020-02-04	cif/ Updating files of 7703089, 7703090, 7703091 Original log message: Adding full bibliography for 7703089--7703091.cif.	7703089.cif
246376	2020-01-01	cif/ Adding structures of 7703089, 7703090, 7703091 via cif-deposit CGI script.	7703089.cif