Crystallography Open Database

Information card for entry 4073581

Preview

Coordinates	4073581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 B Cl N4 Zr
Calculated formula	C14 H16 B Cl N4 Zr
SMILES	[Zr]12345678(Cl)([n]9cccn9[BH2]n9[n]1ccc9)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6[CH]7=[CH]81
Title of publication	Cyclooctatetraene Poly(azolyl)borate Complexes of Zirconium: [Zr(κ2-L)Cl(η-C8H8)] (L = H2B(pz)2, HB(pzMe2)3, H2B(mt)2; pz = Pyrazolyl, mt = Methimazolyl)
Authors of publication	Hill, Anthony F.; Smith, Matthew K.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	16
Pages of publication	3900
a	11.512 ± 0.002 Å
b	9.568 ± 0.0019 Å
c	14.109 ± 0.003 Å
α	90°
β	97.74 ± 0.03°
γ	90°
Cell volume	1539.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178624 (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 4/07/35.	4073581.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073581.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073581.cif
46429	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073581 via cif-deposit CGI script.	4073581.cif