Crystallography Open Database

Information card for entry 2237471

Preview

Coordinates	2237471.cif
Structure factors	2237471.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-μ-oxido-κ^2^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')-<i>trans</i>-(pyridine-κ<i>N</i>)ruthenium(III)] bis(hexafluoridophosphate)
Formula	C34 H32 F12 N6 O5 P2 Ru2
Calculated formula	C34 H32 F12 N6 O5 P2 Ru2
SMILES	c1cccc2c3cccc[n]3[Ru]34([n]12)([n]1ccccc1)O[Ru]1([n]2ccccc2c2cccc[n]12)([n]1ccccc1)([O]=C(C)O3)OC(C)=[O]4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-μ-oxido-κ^2^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')-<i>trans</i>-(pyridine-κ<i>N</i>)ruthenium(III)] bis(hexafluoridophosphate)
Authors of publication	Ido, Yohei; Fujihara, Takashi; Nagasawa, Akira
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	m145 - m146
a	12.333 ± 0.0009 Å
b	18.2182 ± 0.0014 Å
c	18.149 ± 0.0014 Å
α	90°
β	97.253 ± 0.001°
γ	90°
Cell volume	4045.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.031
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237471.cif 2237471.hkl
181296	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74.	2237471.cif 2237471.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237471.cif 2237471.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237471.cif 2237471.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237471.cif 2237471.hkl
78759	2013-04-02	cif/ Adding structures of 2237471 via cif-deposit CGI script.	2237471.cif