Crystallography Open Database

Information card for entry 4114013

Preview

Coordinates	4114013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H76 Ba Cl2 N12 Ni6 O33
Calculated formula	C55 H72 Ba Cl2 N12 Ni6 O33.02
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	12.5041 ± 0.0008 Å
b	12.5041 ± 0.0008 Å
c	12.8523 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1740.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178911 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40.	4114013.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114013.cif
67291	2012-09-20	cif/ Adding structures of 4114013 via cif-deposit CGI script.	4114013.cif