Crystallography Open Database

Information card for entry 2241442

Preview

Coordinates	2241442.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetraaquadihydroxohexarheniumoctaselenium dodecahydrate
Formula	H34 O18 Re6 Se8
Calculated formula	O18 Re6 Se8
SMILES	[Re]1234567([Re]89%10%11%12%13([Re]1%14%15%16%17([Re]12%18%19%20([Re]238%21([Re]19%14([Se]%11%15)([Se]%17%18)([Se]2%12)([Se]%20%21)O)([Se]4%10)([Se]6%19)[OH2])([Se]5%16)[OH2])([Se]7%13)[OH2])[OH2])O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	The first `hexaaqua-' complex of the [Re~6~Se~8~]^2+^ cluster core, [Re~6~Se~8~(OH)~2~(H~2~O)~4~]·12H~2~O
Authors of publication	Zheng, Zhiping; Selby, Hugh D.; Roland, Bryan K.
Journal of publication	Acta Crystallographica, Section E: Structure Reports Online
Year of publication	2001
Journal volume	57
Journal issue	9
Pages of publication	i77 - i79
a	15.1655 ± 0.0006 Å
b	15.1655 ± 0.0006 Å
c	11.0678 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	2204.48 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2200397
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210921 (current)	2018-09-13	cif/2/ Updating bibliography in entries 2200397, 2241442.	2241442.cif
174691	2016-01-21	cif/2/24/ (antanas@echidna.ibt.lt) Assing additional information from the original publication to entry 2241442 and marking it as a duplicate of entry 2200397.	2241442.cif
173367	2016-01-03	cif/ Adding structures of 2241442 via cif-deposit CGI script.	2241442.cif