Crystallography Open Database

Information card for entry 7211369

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Structure parameters

Formula	C42 H54 Mo12 N12 O39
Calculated formula	C42 H54 Mo12 N12 O39
Title of publication	An unprecedented ι-type octamolybdate: [TbI1]2[(β-Mo8O26)0.5(ι-Mo8O26)] directed by a new tricationic template
Authors of publication	Yue, Zhong-Cheng; Du, Hai-Juan; Niu, Yun-Yin; Jin, Guo-Xin
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	46
Pages of publication	9844
a	19.563 ± 0.006 Å
b	18.755 ± 0.005 Å
c	20.674 ± 0.006 Å
α	90°
β	113.675 ± 0.016°
γ	90°
Cell volume	6947 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7211369.cif
180444	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/13.	7211369.cif
91450	2013-12-13	cif/ Adding structures of 7211369 via cif-deposit CGI script.	7211369.cif