Crystallography Open Database

Information card for entry 4339859

Preview

Coordinates	4339859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H192 Mn22 N4 O78
Calculated formula	C102 H192 Mn22 N4 O78
SMILES	CCC12C[O]3[Mn]4567[O](C1)[Mn]189%10[O](C2)[Mn]2%113([O]=C(C)O[Mn]3%12%13([O]%14CC%15(CC)C[O]%13[Mn]%13%16%17([O]3(C)[Mn]3%18%14([O]=C(C)O[Mn]%14%19%20([O]%21CC%22(CC)C[O]%23[Mn]([O]%14C%22)([O]=C(C)O1)(OC(C)=[O]8)([O]%19(C)[Mn]18%21%23OCC(CC)(CO1)CO8)[O]%10[Mn](n1ccnc1)([O]%11%12)[O]%18%20)[O]=C(C)O3)[O]%13C%15)[O]=C(C)O[Mn]13([O]=C(C)O[Mn]8%10([O]%11CC%12(CC)C[O]8[Mn]8%13%14%15[O](C%12)[Mn]%12%18%11([O]=C(C)O[Mn]%11%19%20([O]%21CC%22(CC)C[O]%23[Mn]%24%25([O]%11C%22)([O]=C(C)O[Mn]%11%22%26([O]%27CC%28(CC)C[O]%29[Mn]([O]%11C%28)([O]=C(C)O8)(OC(C)=[O]%13)([O]%22(C)[Mn]8%11%27%29OCC(CC)(CO8)CO%11)[O]%15[Mn](n8ccnc8)([O]%18%20)[O]%25%26)[O]=C(C)O%24)[O]%19(C)[Mn]8%11%21%23[O]=C(C)O[Mn]([O]4C)([O]5C)([O]=C(C)O7)([O]8C)[O]%11C)[O]=C(C)O%12)[O]%10%14C)([O]1C)[O]3C)([O]%16C)[O]%17C)[O]=C(C)O2)[O]69C.CO.CO
Title of publication	High-spin Mn wheels.
Authors of publication	Manoli, Maria; Prescimone, Alessandro; Bagai, Rashmi; Mishra, Abhudaya; Murugesu, Muralee; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6968 - 6979
a	25.229 ± 0.013 Å
b	20.655 ± 0.01 Å
c	33.56 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	17488 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2461
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2747
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339859.cif
117584	2014-06-15	cif/ Adding structures of 4339859 via cif-deposit CGI script.	4339859.cif