Crystallography Open Database

Information card for entry 7112889

Preview

Coordinates	7112889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H87 Gd Mn4 N2 O24
Calculated formula	C57 H87 Gd Mn4 N2 O24
SMILES	C1C[O]2[Gd]345678[N]91CC[O]5[Mn]15([O]8CC[N]4(CC[O]7[Mn]47([O]6CC9)(OC(=CC(C)=[O]4)C)OC(=CC(C)=[O]7)C)CC[O]3[Mn]342(OC(=CC(C)=[O]4)C)OC(=CC(C)=[O]3)C)(OC(=CC(C)=[O]1)C)OC(=CC(C)=[O]5)C.C1=C(O[Mn]23([O]=C1C)(OC(=CC(=[O]2)C)C)[O]=C(C=C(O3)C)C)C
Title of publication	Synthesis, structural and magnetic studies of an isostructural family of mixed 3d/4f tetranuclear 'star' clusters.
Authors of publication	Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Murray, Keith S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7787 - 7789
a	15.9802 ± 0.0003 Å
b	15.9802 ± 0.0003 Å
c	15.4016 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	3406.13 ± 0.18 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112889.cif
112143	2014-04-30	cif/ Adding structures of 7112889, 7112890, 7112891, 7112892 via cif-deposit CGI script.	7112889.cif