Crystallography Open Database

Information card for entry 7048556

Preview

Coordinates	7048556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H151 Mn2 N4 O15.5 Si4
Calculated formula	C94 H151 Mn2 N4 O15.5 Si4
Title of publication	Dinuclear manganese(iii) complexes with bioinspired coordination and variable linkers showing weak exchange effects: a synthetic, structural, spectroscopic and computation study.
Authors of publication	Shova, Sergiu; Vlad, Angelica; Cazacu, Maria; Krzystek, J.; Ozarowski, Andrew; Malček, Michal; Bucinsky, Lukas; Rapta, Peter; Cano, Joan; Telser, Joshua; Arion, Vladimir B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	18
Pages of publication	5909 - 5922
a	15.79 ± 0.002 Å
b	14.221 ± 0.002 Å
c	23.958 ± 0.003 Å
α	90°
β	106.126 ± 0.005°
γ	90°
Cell volume	5168.1 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0957
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
224401 (current)	2019-11-08	cif/ Updating files of 7048556, 7048557, 7048558 Original log message: Adding full bibliography for 7048556--7048558.cif.	7048556.cif
212964	2019-01-11	cif/ Adding structures of 7048556, 7048557, 7048558 via cif-deposit CGI script.	7048556.cif