Crystallography Open Database

Information card for entry 4119725

4119724 << 4119725 >> 4119726

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Coordinates	4119725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Co N14 O6 P S
Calculated formula	C15 H21 Co N14 O6 P S
SMILES	[Co]12345[N](N(P(=S)(N([N]1=Cc1[n]4c[nH]c1)C)N([N]2=Cc1[n]5c[nH]c1)C)C)=Cc1[n]3c[nH]c1.O=N(=O)[O-].O=N(=O)[O-]
Title of publication	Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First-Row Transition-Metal Complexes
Authors of publication	Silvia Gomez-Coca; Eduard Cremades; Núria Aliaga-Alcalde; Eliseo Ruiz
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	7010 - 7018
a	13.401 ± 0.006 Å
b	17.773 ± 0.005 Å
c	31.138 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	7416 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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
178968 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/97.	4119725.cif
103901	2014-03-07	cif/ Adding structures of 4119725 via cif-deposit CGI script.	4119725.cif