Crystallography Open Database

Information card for entry 4116300

Preview

Coordinates	4116300.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-{Cp*Ru}2B4H8
Formula	C20 H38 B4 Ru2
Calculated formula	C20 H38 B4 Ru2
SMILES	[Ru]12345678([H][Ru]9%10%11%12%13%14%15([BH]1%16([BH]14([H]3)[H][BH]1%10%16[H]%11)[BH]5%12)[c]1([c]%13([c]%14([c]%15([c]91C)C)C)C)C)[c]1([c]6([c]7([c]8([c]21C)C)C)C)C
Title of publication	Chemistry of Dimetallaboranes Derived from the Reaction of [CpMCl2]2 with Monoboranes (M = Ru, Rh; Cp = η5-C5Me5)
Authors of publication	Xinjian Lei; Maoyu Shang; Thomas P. Fehlner
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	1275 - 1287
a	8.7431 ± 0.0015 Å
b	8.901 ± 0.0015 Å
c	16.019 ± 0.003 Å
α	105.446 ± 0.012°
β	103.633 ± 0.014°
γ	90.769 ± 0.013°
Cell volume	1163.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0864
Weighted residual factors for significantly intense reflections	0.0836
Goodness-of-fit parameter for all reflections	1.125
Goodness-of-fit parameter for significantly intense reflections	1.164
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
178934 (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 4/11/63.	4116300.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.	4116300.cif
70911	2013-01-11	cif/ Adding structures of 4116300 via cif-deposit CGI script.	4116300.cif