Crystallography Open Database

Information card for entry 4070621

Preview

Coordinates	4070621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 B N7 O Ru S3
Calculated formula	C23 H26 B N7 O Ru S3
SMILES	[Ru]123([S]=c4n(ccn4C)[B]3(n3c(=[S]1)n(cc3)C)n1c(=[S]2)n(cc1)C)(C#[N]c1c(cc(cc1C)C)C)C#[O]
Title of publication	Synthesis of the Ruthenaboratranes [Ru(CS)(PPh3){B(mt)3}](Ru\ρightarrow B)8and [Ru(CO)(CNR){B(mt)3}](Ru→B)8(mt = methimazolyl, R =tBu, C6H3Me2-2,6, C6H2Me3-2,4,6)
Authors of publication	Crossley, Ian R.; Foreman, Mark R. St.-J.; Hill, Anthony F.; Owen, Gareth R.; White, Andrew J. P.; Williams, David J.; Willis, Anthony C.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	3
Pages of publication	381
a	25.124 ± 0.0006 Å
b	13.124 ± 0.0002 Å
c	16.4268 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5416.37 ± 0.18 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for all reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0266
Goodness-of-fit parameter for all reflections included in the refinement	1.0898
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.	4070621.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4070621.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070621.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070621.cif
42599	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070621 via cif-deposit CGI script.	4070621.cif