Crystallography Open Database

Information card for entry 4131876

Preview

Coordinates	4131876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H248 N23 Na9 O254 P4 Se4 W64
Calculated formula	C24 N12 Na5 O249.4 P4 Se4 W64
SMILES	[W]1234(=O)O[W]567(=O)O[W]8(=O)(O1)O[W]19%10(=O)O[W]%11%12(=O)(O6)O[W]6%13(=O)(O5)O[W]5%14(=O)(O3)O[W]3%15(=O)(O2)O[W](=O)(O8)(O1)([O]9=[Se]([O]453)[O]7%116)O[W]123(=O)O[W]45(=O)(O%10)O[W]6(=O)(O%12)(O[W]7(=O)(O%13)(O[W]89(=O)(O%14)O[W](=O)(O%15)(O1)([O]8=P([O]67)[O]24)O[W]1(=O)(O9)(O[W]246(=O)O[W]789(=O)O[W]%10%11(=O)O[W]%12%13%14(=O)O[W]%15%16(=O)(O%10)O[W]%10%17%18(=O)O[W]%19%20(=O)(O%15)O[W]%15%21(=O)(O%12)O[W]%12(=O)(O%13)(O7)[O]%14%15[Se]([O]%16%17%19)=[O]9[W](=O)(O%11)(O8)(O%10)O[W]7(=O)(O4)(O[W]48(=O)(O%18)O[W]9(=O)(O%20)(O[W]%10(=O)(O%21)(O[W](=O)(O%12)(O2)([O]%10=P([O]49)[O]67)=O)=O)O[W]2(O8)(=O)(O[W]46(=O)O[W]789(=O)O[W]%10%11(=O)O[W]%12%13(=O)O[W]%14(=O)(O%10)O[W]%10%15%16(=O)O[W]%17%18(=O)(O%14)O[W]%14(=O)(O%12)O[W](=O)(O%13)(O7)([O]=[Se]([O]%15%17)O9)O[W](=O)(O[W]7(=O)(O%14)(O[W]9(=O)(O%18)O[W]%12(=O)(O%16)(O[W](=O)(O[W](=O)(O%11)(O8)O%10)(O6)([O]=P(O%12)O7)O2)O[W]2(=O)(O9)(O[W]67(=O)O[W]89%10(=O)O[W]%11%12(=O)O[W]%13%14(=O)O[W]%15(=O)(O%11)O[W]%11%16%17(=O)O[W]%18%19(=O)(O%15)O[W]%15(=O)(O%13)O[W](=O)(O%14)(O8)([O]=[Se]([O]%16%18)O%10)O[W](=O)(O[W]8(=O)(O%15)(O[W]%10(O[W](=O)(O5)(O3)(=O)O[W]3(=O)(O%17)(O%10)O[W](=O)(O[W](=O)(O%12)(O9)O%11)(O7)([O]=P(O3)O8)O2)(=O)O%19)=O)(O6)=O)=O)=O)(O4)=O)=O)O1)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[Na+].[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
Title of publication	Self-Sorting of Heteroanions in the Assembly of Cross-Shaped Polyoxometalate Clusters.
Authors of publication	Zheng, Qi; Vilà-Nadal, Laia; Lang, Zhongling; Chen, Jia-Jia; Long, De-Liang; Mathieson, Jennifer S.; Poblet, Josep M.; Cronin, Leroy
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2595 - 2601
a	34.8679 ± 0.0016 Å
b	34.8679 ± 0.0016 Å
c	14.1884 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	17249.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
241970 (current)	2019-11-25	cif/ Adding structures of 4131876 via cif-deposit CGI script.	4131876.cif