Crystallography Open Database

Information card for entry 7123756

Preview

Coordinates	7123756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H142 Fe10 N28 Na4 O169 P4 W32
Calculated formula	C44 H60 Fe10 N28 Na4 O169 P4 W32
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14(=O)(O1)O[W]1%15%16(O[W]%17%18(O[W]%19%20(O[W]%21%22%23([O]%24%25[W](O%22)(O9)(=O)(O[W]9%22%24(=[O][Fe]%24%26%27([O]=[W]%28%29%30%31=[O][Fe]%32%33%34%35[O]=[W]%36%37%38%39=[O][Fe]%40%41%42%43[O]=[W]%44%45(=[O]%24)(=[O][Fe]%24%46([O]=[W]%47%48%49(O[W]%50%51%52([O]%53%54[W]%55(O%51)(O[W]%51%56(O[W]%57%58(O[W]%59%60%61(=O)O[W]%62%63(O[W]%64(O%51)(O[W](O[W]%51%65(O[W]%66%67(O[W](O%28)(O%47)(=[O][Fe]%28%47%68%69([O]=C(N[N]%69=C(c%69[n]%68c(C(=[N]%47NC(=[O]%28)N)C)ccc%69)C)N)[OH2])(O%51)[O]%31=P([O]%60%66[W](O%67)(O%30)(=[O]%35)(=[O][Fe]([O]=%22)([OH2])([OH2])([OH2])[OH2])O%61)([O]%33%57)[O]%63%65)(O%59)=O)(O%62)=O)(O%50)(O%48)(=O)[O]%64=P%54([O]%46%49)[O]%39%56)(=O)O%55)(=O)O%58)(=O)=[O]%34)(O%37)=O)(=O)O[W]%53(O%38)(=[O]%24)(=[O][Fe]([O]=[W]([O]%13%15=P([O]%11%44)([O]3%18)[O]%43[W](=[O]%40)(O1)(O[W]1(O[W](=[O]%26)(O9)(=[O]%41)([O]1=P%25([O]%10%27)[O]6%20)=[O]%32)(O%21)(=O)O%19)(=[O][Fe]1369([O]=C(N[N]9=C(c9[n]6c(C(=[N]3NC(=[O]1)N)C)ccc9)C)N)[OH2])O%17)(O%16)(=[O]%42)(O%45)O%14)([OH2])([OH2])([OH2])[OH2])O%52)=O)=O)([O]=%36)[O]=%29)O%12)[O]=8)O%23)O7)=O)(O5)=O)(O2)=O)=O)(=O)O4)=O)=O)=O.[Fe]1234([O]=C(N[N]4=C(c4cccc([n]34)C(C)=[N]2NC(=[O]1)N)C)N)(=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Fe]1234([O]=C(N[N]4=C(c4cccc([n]34)C(C)=[N]2NC(=[O]1)N)C)N)(=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A novel polyoxometalate-based huge cluster Fe10P4W32 exhibiting prominent electrocatalytic activity for oxygen evolution reaction and third-order NLO properties
Authors of publication	Jiang, Wei; Liu, Xiaomei; Liu, Lian; Shi, Jie; Cao, Jiapeng; Luo, Ximing; You, Wansheng; Xu, Yan
Journal of publication	Chemical Communications
Year of publication	2019
a	14.2296 ± 0.0013 Å
b	15.8958 ± 0.0014 Å
c	23.381 ± 0.002 Å
α	75.199 ± 0.001°
β	87.381 ± 0.001°
γ	68.625 ± 0.001°
Cell volume	4754.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
216678 (current)	2019-07-03	cif/ Adding structures of 7123756, 7123757 via cif-deposit CGI script.	7123756.cif