Crystallography Open Database

Information card for entry 4110836

Preview

Coordinates	4110836.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ir4(CO)3(mu4-CH)(PMe3)2(mu-PMe2)(CNCH2Ph) (mu-eta2:eta2-C60)(mu4-eta1:eta1:eta2:eta2-C60)
Formula	C147.75 H36 Cl2 Ir4 N O3 P3 S3.5
Calculated formula	C147.75 H36 Cl2 Ir4 N O3 P3 S3.5
Title of publication	Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands
Authors of publication	Bo Keun Park; Gaehang Lee; Kyoung Hoon Kim; Hongkyu Kang; Chang Yeon Lee; Md. Arzu Miah; Jaehoon Jung; Young-Kyu Han; Joon T. Park
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11160 - 11172
a	18.139 ± 0.002 Å
b	24.386 ± 0.003 Å
c	22.478 ± 0.003 Å
α	90°
β	110.283 ± 0.002°
γ	90°
Cell volume	9326 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	4110836.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110836.cif
59688	2012-06-13	cif/ Adding structures of 4110836 via cif-deposit CGI script.	4110836.cif