Crystallography Open Database

Information card for entry 7041268

Preview

Coordinates	7041268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe(TPFPP)(4NMe2PyNO)2]BF4
Formula	C76.5 H50 B Cl2 F24 Fe N8 O2
Calculated formula	C76.5 H50 B Cl2 F24 Fe N8 O2
Title of publication	Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states in six-coordinate iron(iii) porphyrin complexes having two pyridine-N oxide derivatives.
Authors of publication	Ide, Yuki; Murai, Nami; Ishimae, Hiroki; Suzuki, Masaaki; Mori, Shigeki; Takahashi, Masashi; Nakamura, Mikio; Yoshino, Katsumi; Ikeue, Takahisa
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	46
Journal issue	1
Pages of publication	242 - 249
a	14.7563 ± 0.0016 Å
b	15.299 ± 0.002 Å
c	18.938 ± 0.002 Å
α	92.515 ± 0.014°
β	108.315 ± 0.01°
γ	117.216 ± 0.008°
Cell volume	3519.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1373
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191685 (current)	2017-02-04	cif/ Updating files of 7041264, 7041265, 7041266, 7041267, 7041268 Original log message: Adding full bibliography for 7041264--7041268.cif.	7041268.cif
188735	2016-11-29	cif/ Adding structures of 7041264, 7041265, 7041266, 7041267, 7041268 via cif-deposit CGI script.	7041268.cif