Crystallography Open Database

Information card for entry 7112100

7112099 << 7112100 >> 7112101

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Coordinates	7112100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H108 Cl Mn6 N6 Na O24
Calculated formula	C84 H108 Cl1.0002 Mn6 N6 Na O24
SMILES	CC(c1cc(cc2c1O[Mn]1345[N]6(C2)CC[O]1[Mn]1278[O]9%10[Na]%11%12%13%14[O]3(CC6)[Mn]36%15%16[O]%17CC[N]%18%19Cc%20cc(cc(C(C)=O)c%20O[Mn]%20%17%19([O]%11(CC%18)[Mn]%11%17%18%19[O]%21CC[N]%22(Cc%23cc(cc(C(C)=O)c%23O[Mn]%10%21%22([O]%12%19CC[N]%11(Cc%10cc(cc(C(C)=O)c%10O%17)C)CC[O]%20%18)[O]7CC[N]1(Cc1cc(cc(C(C)=O)c1O2)C)CC[O]48%13)C)CC9)[O]%14%16CC[N]3(Cc1cc(cc(C(C)=O)c1O6)C)CC[O]5%15)C)C)=O.[Cl-]
Title of publication	'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation
Authors of publication	Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J.
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3310
a	36.229 ± 0.015 Å
b	36.229 ± 0.015 Å
c	36.229 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	47552 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.1311
Weighted residual factors for significantly intense reflections	0.3372
Weighted residual factors for all reflections included in the refinement	0.3523
Goodness-of-fit parameter for all reflections included in the refinement	1.226
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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