Crystallography Open Database

Information card for entry 4112815

Preview

Coordinates	4112815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119 H44 O9 P4 Rh6
Calculated formula	C119 H44 O9 P4 Rh6
SMILES	[Rh]1234567([Rh]89%10%11%12%13([Rh]%14%15%16%17%181([Rh]1%192([Rh]2%2038([Rh]9%141([C]%11%16=O)([C]%192=O)(C#[O])[P](C[P]%20(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([C]4%10=O)C#[O])([C]5%15=O)(C#[O])[P](C[P]%17(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C]12[C]3%13=[C]4%12[C]57=[C]76[C]%18=1c1c6c7c7c8c5c5c4c4c9c3c3c2c2c1c1c%10c6c6c7c7c8c8c5c5c4c4c9c9c3c3c2c1c1c2c%10c6c6c7c7c8c5c5c4c4c9c3c1c1c2c6c7c5c41)C#[O])C#[O]
Title of publication	Strong Interfullerene Electronic Communication in a Bisfullerene-Hexarhodium Sandwich Complex
Authors of publication	Kwangyeol Lee; Yoon Jeong Choi; Youn-Jaung Cho; Chang Yeon Lee; Hyunjoon Song; Chang Hoon Lee; Yoon Sup Lee; Joon T. Park
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9837 - 9844
a	15.499 ± 0.003 Å
b	19.415 ± 0.004 Å
c	33.223 ± 0.007 Å
α	85.07 ± 0.03°
β	83.43 ± 0.03°
γ	73.24 ± 0.03°
Cell volume	9495 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2764
Residual factor for significantly intense reflections	0.1036
Weighted residual factors for significantly intense reflections	0.2154
Weighted residual factors for all reflections included in the refinement	0.2965
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
178899 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/28.	4112815.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4112815.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112815.cif
65231	2012-09-05	cif/ Adding structures of 4112815 via cif-deposit CGI script.	4112815.cif