Crystallography Open Database

Information card for entry 4331134

Preview

Coordinates	4331134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32.5 B2 F4 Fe N9.5
Calculated formula	C21 H31 B2 F4 Fe N9
SMILES	[BH]12n3c(cc(C)[n]3[Fe]([n]3c(cc(C)n13)C)([n]1c(cc(C)n21)C)([N]#CC)([N]#CC)[N]#CC)C.[B](F)(F)(F)[F-]
Title of publication	Structural and Spectroscopic Trends in a Series of Half-Sandwich Scorpionate Complexes
Authors of publication	Shengwen Liang; Haoshuang Wang; Tapash Deb; Jeffrey L. Petersen; Gordon T. Yee; Michael P. Jensen
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12707 - 12719
a	11.6034 ± 0.0006 Å
b	11.6034 ± 0.0006 Å
c	37.89 ± 0.0026 Å
α	90°
β	90°
γ	120°
Cell volume	4418 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331134.cif
80597	2013-04-08	cif/ Adding structures of 4331134 via cif-deposit CGI script.	4331134.cif