Crystallography Open Database

Information card for entry 4120774

4120773 << 4120774 >> 4120775

Preview

Coordinates	4120774.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MnDASPC-Mo(CN)7-Needle
Formula	C31 H49 Mn2 Mo N22 O12
Calculated formula	C31 H37 Mn2 Mo N22 O12
SMILES	C([Mo](C#[N][Mn]1234([n]5c(cccc5C(C)=[N]1NC(N)=[O]3)C(C)=[N]2NC(N)=[O]4)[OH2])(C#N)(C#N)(C#N)(C#N)C#N)#[N][Mn]1234([n]5c(cccc5C(C)=[N]1NC(N)=[O]3)C(C)=[N]2NC(N)=[O]4)[OH2].CC#N.O.O.O.O.O.O
Title of publication	A Single-Molecule Magnet Based on Heptacyanomolybdate with the Highest Energy Barrier for a Cyanide Compound
Authors of publication	Kun Qian; Xing-Cai Huang; Chun Zhou; Xiao-Zeng You; Xin-Yi Wang; Kim R. Dunbar
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13302 - 13305
a	10.3117 ± 0.0018 Å
b	10.9226 ± 0.0012 Å
c	22.299 ± 0.002 Å
α	86.906 ± 0.002°
β	89.002 ± 0.003°
γ	74.499 ± 0.002°
Cell volume	2416.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0623
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1412
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
178984 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07.	4120774.cif
106880	2014-03-17	cif/ Adding structures of 4120774 via cif-deposit CGI script.	4120774.cif