Crystallography Open Database

Information card for entry 7027696

Preview

Coordinates	7027696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 F18 N11 P3 Ru
Calculated formula	C28 H40 F18 N11 P3 Ru
SMILES	[Ru]([n]1ccccc1)([n]1cc2c3c(c1)ccc1c3c(cc2)c[n+](c1)C)([NH3])([NH3])([NH3])[NH3].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC
Title of publication	Tuning of charge-transfer absorption and molecular quadratic non-linear optical properties in ruthenium(II) ammine complexes †
Authors of publication	Coe, Benjamin J.; Harris, James A.; Asselberghs, Inge; Persoons, André; Jeffery, John C.; Rees, Leigh H.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	20
Pages of publication	3617
a	12.8413 ± 0.0003 Å
b	23.9689 ± 0.0003 Å
c	14.0305 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4318.47 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
179982 (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 7/02/76.	7027696.cif
95660	2014-01-28	cif/ Adding structures of 7027696 via cif-deposit CGI script.	7027696.cif