Crystallography Open Database

Information card for entry 7039986

Preview

Coordinates	7039986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 B2 F8 Fe N14 O4 S2
Calculated formula	C38 H38 B2 F8.002 Fe N14 O4 S2
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	23.4741 ± 0.0004 Å
b	17.7632 ± 0.0003 Å
c	10.49352 ± 0.00018 Å
α	90°
β	93.3163 ± 0.0017°
γ	90°
Cell volume	4368.21 ± 0.13 Å³
Cell temperature	99.8 ± 0.4 K
Ambient diffraction temperature	99.8 ± 0.4 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7039986.cif
184578	2016-07-21	cif/ Adding structures of 7039984, 7039985, 7039986, 7039987 via cif-deposit CGI script.	7039986.cif