Crystallography Open Database

Information card for entry 1512959

Preview

Coordinates	1512959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3.41 S0.59 Zr
Calculated formula	C17 H13 N O3.406 S0.594 Zr
Title of publication	Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization
Authors of publication	Suryabhan Singh; Subrato Bhattacharya
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	230 - 236
a	11.948 ± 0.005 Å
b	8.28 ± 0.005 Å
c	7.847 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	776.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1512959.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512959.cif
91291	2013-12-11	cif/ Adding structures of 1512959 via cif-deposit CGI script.	1512959.cif