Crystallography Open Database

Information card for entry 4516890

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Coordinates	4516890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 B2 F8 Fe N7 S3
Calculated formula	C18 H21 B2 F8 Fe N7 S3
Title of publication	Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
Authors of publication	Li, Li; Neville, Suzanne M.; Craze, Alexander R.; Clegg, Jack K.; Sciortino, Natasha F.; Arachchige, Kasun S Athukorala; Mustonen, Outi; Marjo, Christopher E.; McRae, Christopher R.; Kepert, Cameron J.; Lindoy, Leonard F.; Aldrich-Wright, Janice R; Li, Feng
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	7
Pages of publication	3349 - 3353
a	15.3958 ± 0.0006 Å
b	17.8619 ± 0.0007 Å
c	29.6863 ± 0.0011 Å
α	90°
β	103.301 ± 0.004°
γ	90°
Cell volume	7944.7 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2106
Weighted residual factors for all reflections included in the refinement	0.2469
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
239618 (current)	2019-11-24	cif/ Adding structures of 4516890 via cif-deposit CGI script.	4516890.cif