Crystallography Open Database

Information card for entry 4112173

Preview

Coordinates	4112173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 Cl3 N4 O2 Zr
Calculated formula	C37 H37 Cl3 N4 O2 Zr
Title of publication	An Unprecedented Hybrid Scorpionate/Cyclopentadienyl Ligand
Authors of publication	Antonio Otero; Juan Fernández-Baeza; Antonio Antiñolo; Juan Tejeda; Agustín Lara-Sánchez; Luis Sánchez-Barba; Ana M. Rodríguez; Miguel A. Maestro
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1330 - 1331
a	12.222 ± 0.0011 Å
b	23.628 ± 0.002 Å
c	12.8891 ± 0.0012 Å
α	90°
β	100.935 ± 0.002°
γ	90°
Cell volume	3654.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0837
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178892 (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 4/11/21.	4112173.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112173.cif
64538	2012-08-19	cif/ Adding structures of 4112173 via cif-deposit CGI script.	4112173.cif