Crystallography Open Database

Information card for entry 7029220

Preview

Coordinates	7029220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 Cl2 O2 P Zr
Calculated formula	C36 H45 Cl2 O2 P Zr
SMILES	[Zr]12345([P](c6ccccc6)(c6c(O1)c(ccc6)C(C)(C)C)c1ccccc1)(Cl)(Cl)([O]1CCCC1)[c]1([c]2([c]3([c]5([c]41C)C)C)C)C
Title of publication	Synthesis and characterization of phosphine-(thio)phenolate-based half-zirconocenes and their application in ethylene (co-)polymerization.
Authors of publication	Tang, Xiao-Yan; Long, Ying-Yun; Wang, Yong-Xia; Liu, Jing-Yu; Li, Yue-Sheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	222 - 230
a	8.5278 ± 0.0005 Å
b	11.6963 ± 0.0007 Å
c	19.2212 ± 0.0012 Å
α	91.319 ± 0.001°
β	95.453 ± 0.001°
γ	110.689 ± 0.001°
Cell volume	1782.14 ± 0.19 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029220.cif
105545	2014-03-12	cif/ Adding structures of 7029219, 7029220, 7029221 via cif-deposit CGI script.	7029220.cif