Crystallography Open Database

Information card for entry 4326244

Preview

Coordinates	4326244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 As4 Cu4 Mo12 N24 O52
Calculated formula	C48 H52 As4 Cu4 Mo12 N24 O52
SMILES	c1[n]2cn(n1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n]([Cu]2[OH2])cn1)[OH2])[OH2])[OH2].c1(ccccc1)[As]12=[O]3[Mo]45([O]6[Mo]78(=O)(O[Mo]9%10(=O)(=O)[O]%11[Mo]%12%13(=O)(=O)[O]%14[As]%15(c%16ccccc%16)=[O]%16[Mo]%17([O]2[Mo]2%18(O[Mo]36(=O)(=O)[O]7[As](c3ccccc3)(=[O]%18[Mo]%16([O]%172)(=O)(O%13)=O)[O]%10%12)(=O)=O)(=O)(O[Mo]23([O]1[Mo]1([O]2[Mo]2(=O)(=O)([O]1[As](c1ccccc1)(=[O]9[Mo]%11%14(=O)(O2)=O)[O]48)[O]%153)(=O)(O5)=O)(=O)=O)=O)=O)(=O)=O.O.O
Title of publication	First Three-Dimensional Inorganic-Organic Hybrid Material Constructed From an "Inverted Keggin" Polyoxometalate and a Copper(I)-Organic Complex
Authors of publication	Bo Liu; Zhen-Tao Yu; Jin Yang; Wu Hua; Ying-Ying Liu; Jian-Fang Ma
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8967 - 8972
a	18.3083 ± 0.0001 Å
b	18.3083 ± 0.0001 Å
c	13.5804 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4552.07 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0358
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179365 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/62.	4326244.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326244.cif
47297	2012-03-23	../uploads/cif-deposit/cod/cif Adding structures of 4326244 via cif-deposit CGI script.	4326244.cif