Crystallography Open Database

Information card for entry 4120772

4120771 << 4120772 >> 4120773

Preview

Coordinates	4120772.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MnN5Me-Mo(CN)7
Formula	C37 H66 Mn2 Mo N17 O8
Calculated formula	C37 H66 Mn2 Mo N17 O8
SMILES	[Mo](C#[N][Mn]1234([n]5c(cccc5C(C)=[N]2CC[NH]3C)C(C)=[N]1CC[NH]4C)[OH2])(C#[N][Mn]1234([n]5c(cccc5C(C)=[N]4CC[NH]3C)C(C)=[N]1CC[NH]2C)[OH2])(C#N)(C#N)(C#N)(C#N)C#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	10.816 ± 0.003 Å
b	19.146 ± 0.005 Å
c	12.664 ± 0.003 Å
α	90°
β	114.04 ± 0.004°
γ	90°
Cell volume	2395 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4120772.cif
106878	2014-03-17	cif/ Adding structures of 4120772 via cif-deposit CGI script.	4120772.cif