Crystallography Open Database

Information card for entry 4331846

Preview

Coordinates	4331846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H62 Fe I N18 O7 Ru2
Calculated formula	C66 H62 Fe I N18 O7 Ru2
SMILES	[Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[I-].O.O.O.O.O.O.O
Title of publication	Structure of an I-·(H2O)6Anion Cluster in a 3D Anion Crystal Host [I·(H2O)6Fe(CN)6·H2O]4-
Authors of publication	Dong, Wen; Ou-Yang, Yan; Song, Hai-Bin; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Cheng, Peng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1168 - 1172
a	12.922 ± 0.004 Å
b	23.713 ± 0.007 Å
c	21.776 ± 0.006 Å
α	90°
β	90.705 ± 0.005°
γ	90°
Cell volume	6672 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331846.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4331846.cif
97934	2014-01-29	cif/ Adding structures of 4331846 via cif-deposit CGI script.	4331846.cif