Crystallography Open Database

Information card for entry 7241585

Preview

Coordinates	7241585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H43 Mo12 N8 O44 P
Calculated formula	C36 H43 Mo12 N8 O44 P
SMILES	[Mo]1234([O]56[Mo]78(O3)(O[Mo]39%10([O]%11%12[Mo]%13%14(O[Mo]%15%16%17([O]%18%19[Mo](O4)(O[Mo]4%20([O]%21([Mo](O%17)(O%14)(=O)(O4)O[Mo]4%21(O[Mo]%11(O9)(O%13)(=O)O[Mo]5(O1)(O4)(=O)O7)(=O)O%20)=P6%12%19)(O2)=O)(O[Mo]%18(O%16)(O3)(=O)O8)(=O)O%15)=O)(O%10)=O)=O)=O)=O.O.O.O.O.n1c([nH]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1
Title of publication	Polyoxometalate-based hydrogen-bonded organic frameworks as a new class of proton conducting materials
Authors of publication	Ji, Ning-Ning; Shi, Zhi-Qiang; Xie, Xiao-Xin; Li, Gang
Journal of publication	CrystEngComm
Year of publication	2020
a	13.1882 ± 0.0004 Å
b	14.8316 ± 0.0007 Å
c	17.8325 ± 0.0007 Å
α	90.537 ± 0.003°
β	104.715 ± 0.003°
γ	109.659 ± 0.003°
Cell volume	3159.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259319 (current)	2020-11-29	cif/ Adding structures of 7241585 via cif-deposit CGI script.	7241585.cif