Crystallography Open Database

Information card for entry 7029221

Preview

Coordinates	7029221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H53 Cl2 O3 P Si Zr
Calculated formula	C39 H53 Cl2 O3 P Si Zr
SMILES	C1COCC1.[Zr]12345(Cl)([P](c6ccccc6)(c6c(O1)c([Si](C)(C)C)ccc6)c1ccccc1)(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	10.2467 ± 0.0005 Å
b	12.3347 ± 0.0006 Å
c	17.214 ± 0.0008 Å
α	106.129 ± 0.001°
β	91.024 ± 0.001°
γ	111.586 ± 0.001°
Cell volume	1925.82 ± 0.16 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7029221.cif
105545	2014-03-12	cif/ Adding structures of 7029219, 7029220, 7029221 via cif-deposit CGI script.	7029221.cif