Crystallography Open Database

Information card for entry 4504631

Preview

Coordinates	4504631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H86 Mo6 N4 O19
Calculated formula	C46 H86 Mo6 N4 O19
SMILES	[Mo]1234(O[Mo]567([O]89%101[Mo]1(O[Mo]%11%10(=O)(O3)O[Mo]9(=O)(O4)(O[Mo]8(=O)(O1)(O%11)O5)O7)(=O)(O2)O6)=Nc1c(OC)cccc1)=Nc1c(OC)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Synthesis, Crystal Structure, and Optical Properties of a Polyoxometalate-Based Inorganic−Organic Hybrid Solid, (n-Bu4N)2[Mo6O17(≡NAr)2] (Ar =o-CH3OC6H4)
Authors of publication	Xia, Yun; Wu, Pingfan; Wei, Yongge; Wang, Yuan; Guo, Hongyou
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	253
a	11.855 ± 0.002 Å
b	12.3 ± 0.003 Å
c	21.329 ± 0.004 Å
α	79.08 ± 0.03°
β	80.31 ± 0.03°
γ	86.55 ± 0.03°
Cell volume	3008.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0505
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179581 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46.	4504631.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4504631.cif
47447	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504631 via cif-deposit CGI script.	4504631.cif