Crystallography Open Database

Information card for entry 4325858

Preview

Coordinates	4325858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H126.2 Er K1.3 N8.3 Na3.2 O117.1 P2 W22
Calculated formula	C20 Er K N4 Na2 O96 P2 W22
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14%15%16(O[W]%17%18%19(=[O][Er]%20%21%22([O]=[W]%23%24%25(O[W]%26%27(=[O]%20)(O[W]%20%28%29([O]%30%26[W]%26(O[W]%31%32([O]%33[W]%34(O[W]%35%36([O]%37%23[W](O[W]%23%38(O%20)(=O)[O]%20([W](O%34)(=O)(O%35)(O[W]%20(O%31)(O%26)(=O)O%38)O%23)=P%30%33%37)(O%28)(O%36)(=O)O%25)(O%24)=O)(O%32)(=[O]%22)=O)(=O)=[O]%21)(=O)(O%27)O%29)=O)=O)=O)([O]=3)([O]=[W]3%20(O[W]%21(=O)(O[W]([O]%12%14P(=[O]4%20)([O]4%18[W](O%11)(O%19)(=O)(O8)O[W]4(O5)(=O)(O1)O%17)[O]79%21)(O3)(=O)(O%15)O%13)(O6)O%10)(O2)=O)[O]=%16)=O)=O)=O)=O)=O)=O.[K+].[Na+].[Na+].[O-]C(=O)[C@H]1NCCC1.O.O.O.[O-]C(=O)[C@H]1NCCC1.[O-]C(=O)[C@H]1NCCC1.O.[O-]C(=O)[C@H]1NCCC1.O.O.O.O.O.O
Title of publication	Enantioselective Resolutions and Circular Dichroism Studies of Lanthanide-Containing Keggin-Type [Ln(PW11O39)2]11- Polyoxometalates
Authors of publication	Haruo Naruke; Jun Iijima; Takanobu Sanji
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7535 - 7539
a	12.8505 ± 0.0005 Å
b	13.2454 ± 0.0006 Å
c	19.6811 ± 0.0008 Å
α	103.768 ± 0.0011°
β	92.8707 ± 0.001°
γ	97.5486 ± 0.0011°
Cell volume	3213.9 ± 0.2 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	9
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325858.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325858.cif
46894	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325858 via cif-deposit CGI script.	4325858.cif