Crystallography Open Database

Information card for entry 7039984

Preview

Coordinates	7039984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 B2 F8 Fe N14
Calculated formula	C38 H38 B2 F8 Fe N14
SMILES	[B](F)(F)(F)[F-].c1cc2C3n4ccc[n]4[Fe]45([n]2n1Cc1ccccc1)([n]1cccn31)[n]1c(ccn1Cc1ccccc1)C(n1ccc[n]41)n1ccc[n]51.N#CC.[B](F)(F)(F)[F-].N#CC
Title of publication	Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands.
Authors of publication	Gardinier, James R.; Treleven, Alex R.; Meise, Kristin J.; Lindeman, Sergey V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12639 - 12643
a	9.3961 ± 0.0002 Å
b	26.1242 ± 0.0004 Å
c	9.216 ± 0.0002 Å
α	90°
β	111.468 ± 0.003°
γ	90°
Cell volume	2105.26 ± 0.08 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186444 (current)	2016-09-10	cif/ Updating files of 7039984, 7039985, 7039986, 7039987 Original log message: Adding full bibliography for 7039984--7039987.cif.	7039984.cif
184578	2016-07-21	cif/ Adding structures of 7039984, 7039985, 7039986, 7039987 via cif-deposit CGI script.	7039984.cif