Crystallography Open Database

Information card for entry 7247409

Preview

Coordinates	7247409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 Mo6 N18 O16
Calculated formula	C36 H31 Mo6 N18 O16
SMILES	[Mo]1234(O[Mo]56(O[Mo]7(O[Mo]89(O[Mo]%10(O[Mo](O1)(O%10)([n]1[n]2c2c([nH]1)cccc2)(=O)[n]1[n]4c2ccccc2[nH]1)(=O)([n]1[n]8[nH]c4ccccc14)[n]1[n]9[nH]c2c1cccc2)(O7)=O)([n]1[n]6c2c([nH]1)cccc2)([n]1[n]5c2c([nH]1)cccc2)=O)(=O)O3)=O.O
Title of publication	Hexnuclear, octanuclear, dodecanuclear, and hexadecnuclear polyoxomolybdenum(v)-based porous materials for selective adsorption of gases
Authors of publication	Lin, Rong-Yan; Dai, Ru-Dan; Dong, Xin; Zhou, Zhao-Hui
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	42
Pages of publication	5942 - 5950
a	11.1739 ± 0.0002 Å
b	12.6845 ± 0.0003 Å
c	27.1349 ± 0.0006 Å
α	83.745 ± 0.002°
β	81.094 ± 0.002°
γ	84.215 ± 0.002°
Cell volume	3763.17 ± 0.14 Å³
Cell temperature	99.98 ± 0.11 K
Ambient diffraction temperature	99.98 ± 0.11 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.221
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
287338 (current)	2023-11-06	cif/ Updating files of 7247406, 7247407, 7247408, 7247409 Original log message: Adding full bibliography for 7247406--7247409.cif.	7247409.cif
286358	2023-09-16	cif/ Adding structures of 7247406, 7247407, 7247408, 7247409 via cif-deposit CGI script.	7247409.cif