Crystallography Open Database

Information card for entry 7044330

Preview

Coordinates	7044330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H64 Cu3 N10 O74 P2 W18
Calculated formula	C60 H40 Cu3 N10 O74 P2 W18
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14%15(O[W]%16%17([O]%18%19[W]%20%21(O[W]%22%23(O[W]%24%25([O]([W](O[W]%26%27(O5)([O]5[W]%28(O[W]%29%30(O[W]%31(O%13)([O]%29=P5([O]26)[O]25[W]6(O[W]2(O%26)(=O)(O[W]5(O%30)(O%28)(=O)O6)O7)(O1)(O%31)=O)(O4)=O)(O%22)=O)(O%27)(O%25)=O)=O)(O[W]%18(O%20)(O%10)(O%16)=O)(O%24)(O9)=O)=P%19([O]8%11)[O]%15%23)(O%21)=O)(O%14)=O)(O%17)=O)(O%12)=O)=O)(O3)=O)=O)=O)=O.[Cu]12([n]3cccc4c3c3[n]2cccc3cc4)([n]2c3c(ccc2)ccc2c3[n]1ccc2)[OH2].[Cu]1([n]2c3c4[n]1cccc4ccc3ccc2)([OH2])([OH2])[OH2].[Cu]12([n]3c4c5[n]1cccc5ccc4ccc3)[n]1cccc3c1c1[n]2cccc1cc3.O.O.O.O.O.O.O.O
Title of publication	A series of organic-inorganic hybrid compounds formed by [P2W18O62]6- and several types of transition metal complexes
Authors of publication	Cui, Xiaobing; Lv, Ying; xiao, lina; hao, xiangrong; Xu, Ji-Qing
Journal of publication	Dalton Trans.
Year of publication	2017
a	25.005 ± 0.005 Å
b	16.962 ± 0.003 Å
c	24.923 ± 0.005 Å
α	90°
β	100.7 ± 0.03°
γ	90°
Cell volume	10387 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
201332 (current)	2017-09-27	cif/ Adding structures of 7044330, 7044331, 7044332, 7044333, 7044334, 7044335, 7044336 via cif-deposit CGI script.	7044330.cif