Crystallography Open Database

Information card for entry 7700584

Preview

Coordinates	7700584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H70 B2 F8 Mn2 N8 O5
Calculated formula	C62 H70 B2 F8 Mn2 N8 O5
Title of publication	Spin state solvomorphism in a series of rare S = 1 manganese(iii) complexes.
Authors of publication	Barker, Andrew; Kelly, Conor T.; Kühne, Irina A; Hill, Stephen; Krzystek, J.; Wix, Paul; Esien, Kane; Felton, Solveig; Müller-Bunz, Helge; Morgan, Grace G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	41
Pages of publication	15560 - 15566
a	8.186 ± 0.0001 Å
b	11.7372 ± 0.0002 Å
c	15.762 ± 0.0002 Å
α	90.9985 ± 0.0009°
β	96.455 ± 0.001°
γ	106.15 ± 0.001°
Cell volume	1443.56 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 all reflections	0.032
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223894 (current)	2019-11-07	cif/ Updating files of 7700582, 7700583, 7700584, 7700585, 7700586 Original log message: Adding full bibliography for 7700582--7700586.cif.	7700584.cif
217135	2019-07-18	cif/ Adding structures of 7700582, 7700583, 7700584, 7700585, 7700586 via cif-deposit CGI script.	7700584.cif