Crystallography Open Database

Information card for entry 4114020

Preview

Coordinates	4114020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.85 H91.4 Cl2 Li4 N12 Ni6 O37.85
Calculated formula	C58.85 H60 Cl2.125 Li4 N12 Ni6 O38.35
Title of publication	Cationic Assembly of Metal Complex Aggregates: Structural Diversity, Solution Stability, and Magnetic Properties
Authors of publication	Xiang Lin; Dan M. J. Doble; Alexander J. Blake; Andrew Harrison; Claire Wilson; Martin Schröder
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9476 - 9483
a	13.222 ± 0.002 Å
b	32.678 ± 0.005 Å
c	20.272 ± 0.003 Å
α	90°
β	96.125 ± 0.003°
γ	90°
Cell volume	8709 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.2773
Weighted residual factors for all reflections included in the refinement	0.3024
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114020.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114020.cif
67298	2012-09-20	cif/ Adding structures of 4114020 via cif-deposit CGI script.	4114020.cif