Crystallography Open Database

Information card for entry 4073583

Preview

Coordinates	4073583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 B Cl N4 O2 S2 Zr
Calculated formula	C24 H36 B Cl N4 O2 S2 Zr
SMILES	[Zr]12345678(Cl)([S]=c9n([BH2]n%10c(=[S]1)n(cc%10)C)ccn9C)[CH]1=[CH]8[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]21.O1CCCC1.O1CCCC1
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	10.126 ± 0.002 Å
b	11.608 ± 0.002 Å
c	13.69 ± 0.003 Å
α	75.95 ± 0.03°
β	72.01 ± 0.03°
γ	69.47 ± 0.03°
Cell volume	1416.9 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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.	4073583.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073583.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073583.cif
46431	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073583 via cif-deposit CGI script.	4073583.cif