Crystallography Open Database

Information card for entry 4348992

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Coordinates	4348992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C172 H188 Mn11 N15 O64 S18 Tb4
Calculated formula	C146 H144 Mn11 N2 O64 S18 Tb4
SMILES	c1(ccc(cc1)C1=[O][Mn]2345[O]6[Mn]789%10[O]%114[Tb]4%12%13%14%15%16([O]=C(c%17ccc(cc%17)SC)O[Mn]%17%18%19([O]%15[Mn]%15%11([O]=C(O3)c3ccc(SC)cc3)([O]%17[Tb]3%11([O]%17%15[Mn]%15%20([O]=C(c%21ccc(SC)cc%21)[O]%21[Mn]%22%23%24([O]=C(O[Mn]%25%26%27([O]%28[Mn]%29%30%31([O]%25[Tb]%25%32([O]%27([Mn]([O]=C([O]24)c2ccc(SC)cc2)(OC(=[O]%13)c2ccc(SC)cc2)([O]%10%16)[O]%32C)[Mn]6([O]=C(c2ccc(SC)cc2)O[Tb]2%21%28([O]7%22%26)([O]=C(c4ccc(SC)cc4)O%29)([O]9%20)([O]=C(c4ccc(SC)cc4)O%15)ON(=[O]2)=O)(O1)[O]%31%25)([O]=C(c1ccc(SC)cc1)O%30)(OC(=O)c1ccc(SC)cc1)([OH2])[OH2])[OH2])[O]=C(c1ccc(SC)cc1)O%24)c1ccc(SC)cc1)[O]8[Mn]%17([O]=C(c1ccc(cc1)SC)O%12)(OC(c1ccc(cc1)SC)=[O]%23)[O]%183)[O]%11C)([O]=C(c1ccc(SC)cc1)O%19)(OC(=O)c1ccc(SC)cc1)([OH2])[OH2])OC(c1ccc(SC)cc1)=[O]5)[OH2])ON(=[O]%14)=O)SC
Title of publication	A thioether-decorated {Mn11Tb4} coordination cluster with slow magnetic relaxation
Authors of publication	Schmitz, Sebastian; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Monakhov, Kirill Yu.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	12
Pages of publication	1095
a	17.797 ± 0.0004 Å
b	18.4077 ± 0.0006 Å
c	18.4319 ± 0.0005 Å
α	61.52 ± 0.003°
β	66.702 ± 0.003°
γ	78.02 ± 0.002°
Cell volume	4873.5 ± 0.3 Å³
Cell temperature	153 ± 10 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2961
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
233532 (current)	2019-11-23	cif/ Adding structures of 4348992 via cif-deposit CGI script.	4348992.cif