Crystallography Open Database

Information card for entry 4114359

Preview

Coordinates	4114359.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ir4(CO)3(mu4-CH)(PMe3)2(mu-PMe2)(CNCH2C6H5) (mu-eta2,eta2-C60)(mu4-eta1,eta1,eta2,eta2-C60) (1)
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	Two Metal Centers Bridging Two C60 Cages as a Wide Passage for Efficient Interfullerene Electronic Interaction
Authors of publication	Gaehang Lee; Youn-Jaung Cho; Bo Keun Park; Kwangyeol Lee; Joon T. Park
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13920 - 13921
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.	4114359.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114359.cif
67664	2012-10-02	cif/ Adding structures of 4114359 via cif-deposit CGI script.	4114359.cif