Crystallography Open Database

Information card for entry 4069960

Preview

Coordinates	4069960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H104 B18 Na3 O8 Zr2
Calculated formula	C52 H104 B18 Na3 O8 Zr2
Title of publication	Metallacarboranes Incorporating anarachno-η6-C2B9Ligand
Authors of publication	Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	20
Pages of publication	5998
a	15.2089 ± 0.0005 Å
b	10.9713 ± 0.0003 Å
c	22.585 ± 0.0007 Å
α	90°
β	92.819 ± 0.001°
γ	90°
Cell volume	3764 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
178588 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069960.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069960.cif
40533	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069960, 4069961 via cif-deposit CGI script.	4069960.cif