Crystallography Open Database

Information card for entry 7023300

Preview

Coordinates	7023300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H78 B2 F18 N16 P3 Ru S6
Calculated formula	C74 H78 B2 F18 N16 P3 Ru S6
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1c(C)ccc(c1)N1C=CN2[B]3([n]4cn(CCCC)cc4)N4C=CN(C4=[S][Ru]45([S]=C6N(c7ccc(cc7)C)C=CN36)([S]=C3N(c6ccc(cc6)C)C=CN3[B]([n]3cn(CCCC)cc3)(N3C(=[S]4)N(c4ccc(cc4)C)C=C3)N3C=CN(C3=[S]5)c3ccc(cc3)C)[S]=C12)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate ligands with ruthenium, rhodium and palladium.
Authors of publication	Bailey, Philip J.; Bell, Nicola L.; Nichol, Gary S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	31
Pages of publication	11281 - 11294
a	10.4293 ± 0.0002 Å
b	25.9269 ± 0.0004 Å
c	17.5308 ± 0.0003 Å
α	90°
β	102.999 ± 0.002°
γ	90°
Cell volume	4618.84 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0848
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.2125
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179938 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/33.	7023300.cif
90491	2013-11-17	cif/ Adding structures of 7023299, 7023300, 7023301, 7023302 via cif-deposit CGI script.	7023300.cif