Crystallography Open Database

Information card for entry 4121172

Preview

Coordinates	4121172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H48 P2 Zr
Calculated formula	C49.5 H48 P2 Zr
Title of publication	Synthesis, Characterization and Reactivity of Group 4 Metallocene Bis(diphenylphosphino)acetylene Complexes-A Reactivity and Bonding Study
Authors of publication	Martin Haehnel; Sven Hansen; Kathleen Schubert; Perdita Arndt; Anke Spannenberg; Haijun Jiao; Uwe Rosenthal
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17556 - 17565
a	18.136 ± 0.0003 Å
b	12.8709 ± 0.0002 Å
c	33.6094 ± 0.0006 Å
α	90°
β	97.837 ± 0.001°
γ	90°
Cell volume	7772.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121172.cif
107349	2014-03-18	cif/ Adding structures of 4121172 via cif-deposit CGI script.	4121172.cif