Crystallography Open Database

Information card for entry 1557285

Preview

Coordinates	1557285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 Mn3 Mo12 N11 O49 P
Calculated formula	C49 H39 Mn3 Mo12 N11 O49 P
SMILES	[Mo]1234(O[Mo]567(O[Mo]89(O2)(O[Mo]2%10%11(O[Mo]%12%13(O[Mo]%14%15(O[Mo]%16%17%18(O[Mo]%19%20(O[Mo](O2)(O%17)(O8)([O]9%11=P28[O]4%20[Mo]4(O[Mo](O[Mo](O%16)(O4)(O%14)(=O)[O]%15%188)(O%12)(O6)(=O)[O]7%132)(O1)(=O)O%19)=O)(O3)=O)=O)(O%10)=O)(O5)=O)=O)=O)=O)=O.[Mn]1(C#[O])([n]2c(cccc2)c2[n]1cccc2)([N]#CC)(C#[O])C#[O].[Mn]1([N]#CC)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].[Mn]1([n]2c(c3[n]1cccc3)cccc2)(C#[O])([N]#CC)(C#[O])C#[O].N#CC.C(#N)C
Title of publication	Polyoxometalate-based electron transfer modulation for efficient electrocatalytic carbon dioxide reduction
Authors of publication	Du, Jing; Lang, Zhong-Ling; Ma, Yuan-Yuan; Tan, Hua-Qiao; Liu, Bai-Ling; Wang, Yong-Hui; Kang, Zhen-Hui; Li, Yang-Guang
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	3007 - 3015
a	13.034 ± 0.0006 Å
b	15.6737 ± 0.0006 Å
c	20.2719 ± 0.0009 Å
α	79.875 ± 0.002°
β	88.908 ± 0.002°
γ	87.011 ± 0.002°
Cell volume	4071.1 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
257404 (current)	2020-10-06	cif/ Updating files of 1557284, 1557285, 1557286 Original log message: Adding full bibliography for 1557284--1557286.cif.	1557285.cif
250248	2020-04-05	cif/ Updating files of 1557284, 1557285, 1557286 Original log message: Adding full bibliography for 1557284--1557286.cif.	1557285.cif
248017	2020-02-11	cif/ Adding structures of 1557284, 1557285, 1557286 via cif-deposit CGI script.	1557285.cif