Crystallography Open Database

Information card for entry 4070530

Preview

Coordinates	4070530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Br6 O Zr2
Calculated formula	C10 H12 Br6 O Zr2
SMILES	[Zr]123456(Br)(Br)([Br][Zr]789%10([Br]1)(Br)(Br)([OH2]2)[cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]1[cH]6[cH]5[cH]4[cH]31
Title of publication	Isolation and Characterization of Bromination Products of Zr(C5H5)2Br2
Authors of publication	Glöckner, Andreas; Arif, Atta M.; Ernst, Richard D.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	3
Pages of publication	327
a	10.5696 ± 0.0001 Å
b	16.7523 ± 0.0003 Å
c	11.6071 ± 0.0002 Å
α	90°
β	116.499 ± 0.0011°
γ	90°
Cell volume	1839.3 ± 0.05 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0521
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178594 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05.	4070530.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070530.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070530.cif
42544	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070530 via cif-deposit CGI script.	4070530.cif