Crystallography Open Database

Information card for entry 4337837

Preview

Coordinates	4337837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl4 Mo N6
Calculated formula	C16 H16 Cl4 Mo N6
SMILES	[Mo](Cl)(Cl)([Cl-])[Cl-].[nH]1nc(cc1)c1[nH+]cccc1.[nH]1nc(cc1)c1[nH+]cccc1
Title of publication	Synthesis, Structural Elucidation, and Catalytic Properties in Olefin Epoxidation of the Polymeric Hybrid Material [Mo3O9(2-[3(5)-Pyrazolyl]pyridine)]n.
Authors of publication	Amarante, Tatiana R.; Neves, Patrícia; Gomes, Ana C.; Nolasco, Mariela M.; Ribeiro-Claro, Paulo; Coelho, Ana C.; Valente, Anabela A.; Paz, Filipe A Almeida; Smeets, Stef; McCusker, Lynne B.; Pillinger, Martyn; Gonçalves, Isabel S
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	5
Pages of publication	2652 - 2665
a	7.1856 ± 0.0003 Å
b	8.2553 ± 0.0003 Å
c	16.9444 ± 0.0006 Å
α	89.786 ± 0.002°
β	83.593 ± 0.002°
γ	84.279 ± 0.002°
Cell volume	993.85 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0776
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179481 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/78.	4337837.cif
107751	2014-03-22	cif/ Adding structures of 4337837 via cif-deposit CGI script.	4337837.cif