Crystallography Open Database

Information card for entry 4329082

Preview

Coordinates	4329082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H31 B2 F8 Fe N13 O2
Calculated formula	C41 H31 B2 F8 Fe N13 O2
SMILES	[Fe]1234([n]5c(n6[n]1ccc6)cc(/C=C/c1ccc(cc1)C#N)cc5n1[n]3ccc1)[n]1c(n3[n]2ccc3)cc(/C=C/c2ccc(C#N)cc2)cc1n1[n]4ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=N(=O)C
Title of publication	Solid-State Ligand-Driven Light-Induced Spin Change at Ambient Temperatures in Bis(dipyrazolylstyrylpyridine)iron(II) Complexes
Authors of publication	Kazuhiro Takahashi; Yuta Hasegawa; Ryota Sakamoto; Michihiro Nishikawa; Shoko Kume; Eiji Nishibori; Hiroshi Nishihara
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5188 - 5198
a	11.922 ± 0.0017 Å
b	12.889 ± 0.0019 Å
c	14.539 ± 0.002 Å
α	87.253 ± 0.006°
β	80.397 ± 0.005°
γ	70.184 ± 0.004°
Cell volume	2072.3 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179393 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/90.	4329082.cif
78122	2013-04-01	cif/ Adding structures of 4329082 via cif-deposit CGI script.	4329082.cif