Crystallography Open Database

Information card for entry 7701451

Preview

Coordinates	7701451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Fe10 K3 Na4 O162 P4 W30
Calculated formula	C8 H12 Fe10 K3 Na4 O162 P4 W30
SMILES	[Fe]12345[OH][Fe]6789[O]%10[W]%11%12(O[W]%13%14%15(=O)[O]%16%17[W]%18(=[O][Fe]%19%20%21%22[O]=C(C)O[Fe]%23%24([O]=C(C)O[Fe]%25%26([O]=[W]%27%28([O]%29%30[W]%31%32(=O)(O[W]%33(=O)(O%11)([O]2=P2%30[O]%25[W]%11%25(=O)(O[W]%29(O[W]%29%30(=O)(O[W]%34%35%36(=O)O[W](O[W](=O)(O%32)(O%29)(O%33)[O]2%30)(=O)([O]%35=P%10%17[O]%21[W](=O)(O%11)(=[O]%19)(O[W]%16(=O)(O%18)(O%34)O%14)O%36)(O%12)O%15)O%25)(=O)(O%31)O%27)=[O]%26)=[O]4)O%28)(=O)=[O]1)([O]5%23)[O]%22%24)([O]8%20)[O]1[W]24(=O)(=[O]3)O[W]31(=[O][Fe]158%10[O]=[W]%11%12%14(O[W]%15%16%17(=O)[O]%18%19[W]%20%21(O[W]%22%23%24(=O)O[W]%25(O[W]%26%27%28(=O)O[W]%29%30(=O)(O%11)O[W]%11%31(O[W]%32%33%34(=O)[O]%35%11[W]%11(=O)(O[W]%36(=O)(O%26)(O%22)[O]%27=P%22%35[O]%26[Fe]%27%35%37([O]=%32)[O]%32[Fe]%38([O]=C(C)O[Fe]%39%32([O]=[W]%18(=O)(O%20)(O%17)=[O]1)([O]=[W](O%21)(O[W]%26(=O)(O%11)(O%36)=[O]%37)(=O)(O%23)[O]%39=P%19([O]5%12)[O]%24%25)[O]8%38)(OC(C)=[O]%35)([O]%27[Fe]([OH]%10)([O]=%33)([O]%29%22)([O]=2)[O]=%30)[O]43)(O%31)O%34)(=O)O%28)(=O)(O%15)O%14)(=O)O%16)=O)(=[O]6)=O)(=O)(=[O]7)O%13)(=O)=[O]9.[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	An unprecedented [{Fe5O5(OH)2(OAc)2}2{W2O2(OH)}] cluster sandwiched in the tetravacant tungstophosphate
Authors of publication	Niu, Jingyang; Yang, Zongfei; Wang, Yaping; Liang, Zhijie; Lu, Jingkun; Ma, Pengtao; Wang, Jingping
Journal of publication	Dalton Transactions
Year of publication	2019
a	13.4742 ± 0.0006 Å
b	26.3391 ± 0.0011 Å
c	31.1489 ± 0.0013 Å
α	114.923 ± 0.0006°
β	95.257 ± 0.0007°
γ	96.9183 ± 0.0007°
Cell volume	9826.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0992
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
220525 (current)	2019-10-30	cif/ Adding structures of 7701451 via cif-deposit CGI script.	7701451.cif