Crystallography Open Database

Information card for entry 4500696

Preview

Coordinates	4500696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H59 Cu3 N12 Na2 Nd O81 P2 W22
Calculated formula	C20 H48 Cu3 N12 Na2 Nd O81 P2 W22
SMILES	c1cccc2c3cccc[n]3[Cu]3([n]12)[NH2]CC[NH2]3.[Na+].[W]123(=O)O[W]45(O[W]6(O[W]789([O]%10P%11(=O)[O]%12%13[W]%14(O8)(O6)(O[W]6%13(O[W]8%13([O]%11[W]%11(O[W]%15(=O)(O%13)O[W]%12(O%14)(=O)(=[O][Nd]%12%13%14([O]=7)([O]=[W]%10(=O)(O9)(O%11)O5)([O]=[W]579(=O)O[W]%10%11(=O)(O[W]%16%17%18(=O)O[W]%19(=O)(O[W]%20%21%22(=O)O[W]%23(=O)(O%17)O[W]%17(=O)(O%20)O[W](=O)(O[W](=O)(O%16)(=[O]%14)O%23)(O[W]%14(=O)(O[W](=O)(O%21)(O%19)(O5)[O]%22P([O]9%11)(=[O]%14)O%18)(O7)O%17)=[O]%12)O%10)=[O]%13)[O]=%15)O6)(=O)(O4)O8)(=O)O2)(=O)O3)=O)=O)(=O)O1)=O.[NH2]1CC[NH2][Cu]21[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.[Na+].O.O
Title of publication	1-D, 2-D, and 3-D Organic‒Inorganic Hybrids Assembled from Keggin-type Polyoxometalates and 3d-4f Heterometals
Authors of publication	Niu, Jingyang; Zhang, Shaowei; Chen, Huanni; Zhao, Junwei; Ma, Pengtao; Wang, Jingping
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	3769
a	15.563 ± 0.012 Å
b	19.967 ± 0.016 Å
c	20.922 ± 0.016 Å
α	116.419 ± 0.015°
β	91.769 ± 0.015°
γ	94.845 ± 0.016°
Cell volume	5785 ± 8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1528
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179537 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/06.	4500696.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500696.cif
34589	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500691, 4500692, 4500693, 4500694, 4500695, 4500696 via cif-deposit CGI script.	4500696.cif