Crystallography Open Database

Information card for entry 4070217

Preview

Coordinates	4070217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 B2 F2 N10 P Ru
Calculated formula	C33 H31 B2 F2 N10 P Ru
SMILES	[Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)[n]1n([B](F)(F)n2[n]3ccc2)ccc1
Title of publication	Unusual Reactivity of the Bis(pyrazolyl)borate Chelate: B−H for B−X (X = F, Cl, OH) Substitution in Complexes of Ruthenium
Authors of publication	Page, Michael J.; Messerle, Barbara A.; Wagler, Jörg
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	21
Pages of publication	6145
a	9.8128 ± 0.0001 Å
b	13.9284 ± 0.0002 Å
c	23.6567 ± 0.0003 Å
α	90°
β	92.482 ± 0.001°
γ	90°
Cell volume	3230.28 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4070217.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070217.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070217.cif
40636	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070217 via cif-deposit CGI script.	4070217.cif