Crystallography Open Database

Information card for entry 4347826

Preview

Coordinates	4347826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H94 Cl2 Mn8 N26 O18
Calculated formula	C66 H94 Cl2 Mn8 N26 O18
SMILES	C1c2ccccc2O[Mn]2345[N]=1O[Mn]167([N](O[Mn]8([N](=Cc9ccccc9O8)[O]4[Mn]489%10[N](=Cc%11ccccc%11O9)O[Mn]9%11%12([N](O[Mn]%13([N](=Cc%14ccccc%14O%13)[O]5%10)([N](=N#N)[Mn]([N]4=N#N)(Cl)[N]%12=N#N)[O]89)=Cc4ccccc4O%11)[OH2])([N](=N#N)[Mn]([N]2=N#N)(Cl)[N]7=N#N)[O]31)=Cc1ccccc1O6)[OH2].C(CC)[N+](CCC)(CCC)CCC.O.C(CC)[N+](CCC)(CCC)CCC.O
Title of publication	A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S = 17 Ground State and a Single-Molecule-Magnet Response.
Authors of publication	Vicente, R.; El Fallah, M. S.; Casanovas, B.; Font-Bardia, M; Escuer, A.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	5735 - 5737
a	12.8118 ± 0.0019 Å
b	26.867 ± 0.004 Å
c	13.384 ± 0.002 Å
α	90°
β	106.674 ± 0.005°
γ	90°
Cell volume	4413.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0739
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232526 (current)	2019-11-23	cif/ Adding structures of 4347826 via cif-deposit CGI script.	4347826.cif