Crystallography Open Database

Information card for entry 7110249

Preview

Coordinates	7110249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H156 Mn25 N60 Na O54
Calculated formula	C84 H124 Mn25 N60 Na O46
SMILES	[Mn]1234([O]5[Mn]6789[O]%10%11[Mn]%12%13%14%15[O]6[Mn]6%16%17([O]([Mn]%18%19%20%21[O]%22([Mn]%23%24%25([O]([Mn]%26%27%28([O]%18[N]([Mn]%18%29%30%31[O]%26[Mn]%26%32%33%34[O]%35[Mn]%36%37%38%39[O]%40%26[Mn]%26%41%10([O]%18%32[Mn]%10%18%32%42[O]%43%44[Mn]%45%46%47([O]([Mn]%35%43([O]([Mn]%35%43%44([O]%45([Mn]%44%45([O]3C)([O]4%46[Mn]34%11([O]1[N]8=Cc1n(ccc1)C)[O]%45([Mn]1([O]%35%44)([O]%18%43C)([O]([Mn]([O]3[N]%14=Cc3n(ccc3)C)([O]%3241)([O]%42[N]%31=Cc1n(ccc1)C)([O]%12%29)N=N#N)C)N=N#N)C)N=N#N)C)N=N#N)C)([O]%10[N]%33=Cc1n(ccc1)C)N=N#N)[N]%38=Cc1n(ccc1)C)[O]2[N]([Mn]125([O]7%26[Mn]345([O]6%20[Mn]6%22([O]%24[Mn]78([O]36C)([O]%25([Mn]3%40([O]%19%23%27)([O]%28[N]%34=Cc6n(ccc6)C)[O]([Mn]([O]7C)([O]483)([O]5[N]2=Cc2n(ccc2)C)([O]%361)N=N#N)[N]%39=Cc1n(ccc1)C)C)N=N#N)([O]%16C)N=N#N)[O]%17[N]9=Cc1n(ccc1)C)[O]%37%41%47)=Cc1n(ccc1)C)[O]%13%21%30)=Cc1n(ccc1)C)N=N#N)C)N=N#N)C)[N]%15=Cc1n(ccc1)C)N=N#N)N=N#N.[Na]([OH2])[OH2]
Title of publication	Supramolecular chains of high nuclearity {MnIII25} barrel-like single molecule magnets
Authors of publication	Dimosthenis P. Giannopoulos; Annaliese Thuijs; Wolfgang Wernsdorfer; Melanie Pilkington; George Christou; Theocharis C. Stamatatos
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	779
a	16.233 ± 0.003 Å
b	16.707 ± 0.003 Å
c	17.691 ± 0.003 Å
α	63.27 ± 0.006°
β	80.447 ± 0.007°
γ	65.254 ± 0.006°
Cell volume	3890.2 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.125
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2059
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110249.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110249.cif
93831	2014-01-15	cif/ Adding structures of 7110249 via cif-deposit CGI script.	7110249.cif