Crystallography Open Database

Information card for entry 4308880

Preview

Coordinates	4308880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Br16 Na3 O14 Ru2
Calculated formula	C36 H28 Br16 Na3 O14 Ru2
SMILES	[Ru]12([Ru]34(Oc5c(Br)c(Br)c(Br)c(Br)c5O3)Oc3c(Br)c(Br)c(Br)c(Br)c3O4)(Oc3c(Br)c(Br)c(Br)c(Br)c3O1)Oc1c(Br)c(Br)c(Br)c(Br)c1O2.[Na+].[Na+].[Na+].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O.O
Title of publication	Substituent-Directed Structural and Physicochemical Controls of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds
Authors of publication	Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3799 - 3809
a	12.724 ± 0.002 Å
b	27.929 ± 0.003 Å
c	15.907 ± 0.002 Å
α	90°
β	97.63 ± 0.003°
γ	90°
Cell volume	5602.8 ± 1.3 Å³
Cell temperature	223.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4308880.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308880.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308880.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308880.cif