Crystallography Open Database

Information card for entry 4328984

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Coordinates	4328984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H64 Mn4 N8 O52 Si W12
Calculated formula	C64 H56 Mn4 N8 O52 Si W12
SMILES	[W]1234(=O)O[W]567(=O)O[W]89%10(O[W]%11%12(O1)(=O)O[W]1%13(O2)(=O)O[W]2%14%15(O[W]%16(O3)(=O)(O5)O[W]35([O]2%16[Si]2([O]4%111)[O]68[W](O7)(=O)(O9)(O3)O[W]13([O]42[W](O%12)(O%10)(=O)(O[W]4(O%13)(=O)(O%14)O3)O1)(O5)=O)(O%15)=O)=O)=O.[Mn]1234([OH2])[O]([Mn]567([OH2])Oc8ccccc8C=[N]6CC[N]7=Cc6ccccc6[O]25)c2ccccc2C=[N]3CC[N]4=Cc2ccccc2O1.[Mn]1234([OH2])Oc5ccccc5C=[N]3CC[N]4=Cc3ccccc3[O]1[Mn]134([OH2])[O]2c2ccccc2C=[N]3CC[N]4=Cc2ccccc2O1
Title of publication	Coulombic Aggregations of MnIIIsalen-Type Complexes and Keggin-Type Polyoxometalates: Isolation of Mn2 Single-Molecule Magnets
Authors of publication	Yuki Sawada; Wataru Kosaka; Yoshihito Hayashi; Hitoshi Miyasaka
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4824 - 4832
a	13.11 ± 0.0011 Å
b	15.9661 ± 0.0012 Å
c	16.1721 ± 0.001 Å
α	73.882 ± 0.004°
β	81.157 ± 0.006°
γ	89.561 ± 0.006°
Cell volume	3211.2 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179392 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328984.cif
78024	2013-04-01	cif/ Adding structures of 4328984 via cif-deposit CGI script.	4328984.cif