Crystallography Open Database

Information card for entry 7032777

Preview

Coordinates	7032777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H66 Mo12 N18 O58 P Ru3 Zn2
Calculated formula	C96 H66 Mo12 N18 O58 P Ru3 Zn2
SMILES	C1(=O)c2cc[n]3c(c2)c2cc(C(=O)O[Zn]4(OC(=O)c5cc[n]6c(c7cc(C(=O)O[Zn](O1)(OC(=O)c1cc[n]8c(c9cc(C(=O)O4)cc[n]9[Ru]498([n]8ccccc8c8[n]9cccc8)[n]8ccccc8c8[n]4cccc8)c1)[OH2])cc[n]7[Ru]146([n]6ccccc6c6[n]4cccc6)[n]4ccccc4c4[n]1cccc4)c5)[OH2])cc[n]2[Ru]123([n]3ccccc3c3[n]2cccc3)[n]2c(c3cccc[n]13)cccc2.O=[Mo]12345O[Mo]6789([O]%10%11[P]%12%13%14%15%16%17[O]%182[Mo]2%19%20(O3)(=O)O[Mo]3%21%22%23([O]%24%25%13[Mo]%13%26%27(=O)(O[Mo]%28%18(=O)(O4)(O%19)[O]%16%27[Mo]4%16([O]%18%19%12[O]58%15[Mo]%19(O1)(O9)(O[Mo]15%18(O[Mo]8%10(=O)(O[Mo]%24(=O)(O%26)(O%22)([O]%1418)O5)(O[Mo]%11(O%21)(O2)(=O)(O7)[O]%17%20%23%25)O6)(O%16)=O)(O4)=O)(O%13)(O%28)=O)O3)=O)=O
Title of publication	A nanosized heterometallic {Zn2Ru3} coordination cage templated by various polyoxometalates.
Authors of publication	Wang, Lei; Liu, Jun-Feng; Yang, Weiting; Yi, Fei-Yan; Dang, Song; Sun, Zhong-Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	46
Pages of publication	17244 - 17247
a	23.6889 ± 0.0003 Å
b	23.6889 ± 0.0003 Å
c	48.707 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	23670.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180033 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/27.	7032777.cif
126404	2014-11-06	cif/ Updating files of 7032774, 7032775, 7032776, 7032777 Original log message: Adding full bibliography for 7032774--7032777.cif.	7032777.cif
125128	2014-10-09	cif/ Adding structures of 7032774, 7032775, 7032776, 7032777 via cif-deposit CGI script.	7032777.cif