Crystallography Open Database

Information card for entry 4349708

Preview

Coordinates	4349708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H102 Cr Mo6 N3 O26
Calculated formula	C44 H100 Cr Mo6 N3 O26
SMILES	[Mo]123([O]45[Cr]6789[O]%10%11[Mo]4(=O)(=O)(O[Mo]4%10([O]%107[Mo]7([O]%12[Mo]%10([O]26CC(C[O]97)(C%12)CC)(=O)(O3)=O)(O4)(=O)=O)(=O)=O)[O]2[Mo]5(O1)([O]8CC(C%11)(C2)CC)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[NH4+].O.O
Title of publication	β-{Cr[RC(CH2O)3]2Mo6O18}3−: the first organically-functionalized β isomer of Anderson-type polyoxometalates
Authors of publication	Zhang, Jiangwei; Huang, Yichao; Hao, Jian; Wei, Yongge
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	7
Pages of publication	1215
a	12.8005 ± 0.0004 Å
b	35.9582 ± 0.0013 Å
c	14.4617 ± 0.0004 Å
α	90°
β	100.651 ± 0.003°
γ	90°
Cell volume	6541.8 ± 0.4 Å³
Cell temperature	103 ± 0 K
Ambient diffraction temperature	103 ± 0 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235756 (current)	2019-11-24	cif/ Adding structures of 4349708, 4349709 via cif-deposit CGI script.	4349708.cif