Crystallography Open Database

Information card for entry 4322078

4322077 << 4322078 >> 4322079

Preview

Coordinates	4322078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 Cl F6 N3 O3 P2 Ru
Calculated formula	C54 H56 Cl F6 N3 O3 P2 Ru
SMILES	[Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c(cccc3C3OC[C@@H]([N]2=3)C(C)C)C2OC[C@@H]([N]1=2)C(C)C)C#C[C](c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
Title of publication	Stereochemically Controlled Synthesis of Ruthenium(II) Complexes Containing Bis(oxazolin-2'-yl)pyridine Ligands. X-ray Crystal Structures of trans-[RuCl2(PPh3){κ3-N,N,N-(S,S)-iPr-pybox}] and [RuCl(CCCPh2)(PPh3){κ3-N,N,N-(S,S)-iPr-pybox}][PF6] ((S,S)-iPr-pybox= 2,6-Bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)
Authors of publication	Victorio Cadierno; M. Pilar Gamasa; José Gimeno; Luis Iglesias; Santiago García-Granda
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2874 - 2879
a	14.79 ± 0.03 Å
b	16.254 ± 0.008 Å
c	22.917 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	5509 ± 12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179323 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/20.	4322078.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.	4322078.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322078.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322078.cif
20327	2011-06-05	../uploads/cif-deposit/cod/cif Adding structures of 4322078 via cif-deposit CGI script.	4322078.cif