Crystallography Open Database

Information card for entry 1512663

Preview

Coordinates	1512663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H96 Br2 Mo6 O40
Calculated formula	C41 H96 Br2 Mo6 O40
Title of publication	A new aqueous molybdenum cluster with a Mo~3~(u~3~-CCH~3~)(μ~3~-O) trinuclear core
Authors of publication	Kris A. Pineda; James C. Fettinger; Jacqueline R. Houston
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	485 - 489
a	11.6658 ± 0.0011 Å
b	13.7602 ± 0.0012 Å
c	13.7673 ± 0.0012 Å
α	60.0511 ± 0.0012°
β	88.9275 ± 0.0012°
γ	70.2585 ± 0.0013°
Cell volume	1771.6 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512663.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512663.cif
89919	2013-11-15	cif/ Adding structures of 1512663 via cif-deposit CGI script.	1512663.cif