Crystallography Open Database

Information card for entry 1507779

Preview

Coordinates	1507779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H100 N10 O88 P2 W22 Zr
Calculated formula	C4 H16 N2 O78 P2 W22 Zr
SMILES	C[NH2+]C.C[NH2+]C.O1[W]234(O[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14%15(O[Zr]%16%17%18(O[W]%19%20%21(O[W]%22%23(O[W]%24%25%26(O[W]%27%28(O[W]%29%30%31(O[W]%32(O%27)(O%16)(O[W]%16%27(O[W]%33%34(O[W]%35(O[W]%36(O%29)(=O)(O%25)O[W](O%24)(=O)(O%33)(O%19)[O]%21%34P(=[O]%32%27)([O]%23%26%28)[O]%31%35%36)(O%16)(=O)O%30)(=O)O%20)(=O)O%17)=O)=O)(O%22)=O)=O)(O%18)=O)=O)(O[W]%16%17(O[W]%18%19(O[W]%20%21(O%11)(O[W]%11%221(O[W](O2)(O%16)(O%18)([O]%17%19P(=[O]36)([O]9%12%15)[O]%21%11[W](O7)(O%20)(=O)(O%22)O%10)=O)=O)=O)(=O)O%13)(O%14)=O)(O5)O4)(O8)=O)=O)=O)=O)=O
Title of publication	Spontaneous resolution of a chiral polyoxometalate: Synthesis, crystal structures and properties
Authors of publication	Cai, L; Li, Y; Yu, C; Ji, H; Liu, Y; Liu, S
Journal of publication	Inorganica Chimica Acta
Year of publication	2009
Journal volume	362
Pages of publication	2895 - 2899
a	12.2742 ± 0.0009 Å
b	20.5699 ± 0.0015 Å
c	20.9526 ± 0.0015 Å
α	90°
β	90.436 ± 0.001°
γ	90°
Cell volume	5289.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507779.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507779.cif
62058	2012-07-06	cif/ Adding structures of 1507779 via cif-deposit CGI script.	1507779.cif