Crystallography Open Database

Information card for entry 4336634

Preview

Coordinates	4336634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H26 Cl3 Mo N4 O2.5
Calculated formula	C22.5 H26 Cl3 Mo N4 O2.5
Title of publication	Molecular and Electronic Structures of Six-Coordinate "Low-Valent" [M(Mebpy)3]0 (M = Ti, V, Cr, Mo) and [M(tpy)2]0 (M = Ti, V, Cr), and Seven-Coordinate [MoF(Mebpy)3](PF6) and [MX(tpy)2](PF6) (M = Mo, X = Cl and M = W, X = F)
Authors of publication	Mei Wang; Thomas Weyhermüller; Jason England; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12763 - 12776
a	8.5901 ± 0.0009 Å
b	11.6333 ± 0.0013 Å
c	14.163 ± 0.002 Å
α	109.056 ± 0.003°
β	94.347 ± 0.003°
γ	109.704 ± 0.002°
Cell volume	1231.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	4336634.cif
102640	2014-02-21	cif/ Adding structures of 4336634 via cif-deposit CGI script.	4336634.cif