Crystallography Open Database

Information card for entry 7049031

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Coordinates	7049031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 Cl2 Fe N11 O12
Calculated formula	C30 H29 Cl2 Fe N11 O12
Title of publication	Bi-stable spin-crossover characteristics of a highly distorted [Fe(1-BPP-COOC<sub>2</sub>H<sub>5</sub>)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>·CH<sub>3</sub>CN complex.
Authors of publication	Senthil Kumar, Kuppusamy; Heinrich, Benoît; Vela, Sergi; Moreno-Pineda, Eufemio; Bailly, Corinne; Ruben, Mario
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	12
Pages of publication	3825 - 3830
a	9.5859 ± 0.0013 Å
b	13.8752 ± 0.0017 Å
c	15.248 ± 0.002 Å
α	67.744 ± 0.007°
β	83.316 ± 0.008°
γ	87.62 ± 0.008°
Cell volume	1864.2 ± 0.4 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.1306
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224575 (current)	2019-11-08	cif/ Updating files of 7049031 Original log message: Adding full bibliography for 7049031.cif.	7049031.cif
213653	2019-02-15	cif/ Adding structures of 7049031 via cif-deposit CGI script.	7049031.cif