Crystallography Open Database

Information card for entry 1516914

Preview

Coordinates	1516914.cif

Structure parameters

Formula	C18 H27 Mo12 N8 O40 P
Calculated formula	C18 H27 Mo12 N8 O40 P
SMILES	[Mo]1234(=O)[O]56[Mo]78(O1)(O[Mo]19%10(=O)O[Mo]%11%12(O7)([O]7%13=P%145[O]51[Mo]1%15(O9)(O[Mo]97(O%11)(=O)O[Mo]%13(O%12)(O2)(=O)O[Mo]27([O]%11%14[Mo](O2)(O9)(O1)(=O)O[Mo]1%11(O7)(=O)O[Mo]5(O%15)(O%10)(=O)O[Mo]6(O1)(O8)(O3)=O)(O4)=O)=O)=O)=O.n1(CCCn2cc[nH+]c2)cc[nH+]c1.[nH]1cc[n+](c1)CCCn1ccnc1
Title of publication	Assembly of four new supramolecular compounds based on Keggin phosphomolybdate and different organocations
Authors of publication	Mingli Qi; Kai Yu; Zhanhua Su; Chunxiao Wang; Chunmei Wang; Baibin Zhou; Chuncheng Zhu
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	59 - 66
a	12.8887 ± 0.0014 Å
b	13.2162 ± 0.0014 Å
c	14.316 ± 0.0015 Å
α	83.515 ± 0.001°
β	80.831 ± 0.001°
γ	88.674 ± 0.001°
Cell volume	2392 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516914.cif
119632	2014-07-08	cif/ Adding structures of 1516914 via cif-deposit CGI script.	1516914.cif