Crystallography Open Database

Information card for entry 8000108

Preview

Coordinates	8000108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H72 Cl3 Mn8 N12 O5.5 S12
Calculated formula	C25 H72 Cl2 Mn8 N12 O5.5 S12
SMILES	[Mn]123[S]4[Mn]567([S]([Mn]89[S]%10[Mn]%11%12%13([S]([Mn]%14([S]%15[Mn]%16%17([S]2CC[NH2]%16)([S]8CC[NH2]%17)[NH2]CC%15)[S]2[Mn]8%15([S]1CC[NH2]8)([S]([Mn]([S]5CC[NH2]7)([S]%11CC[NH2]%13)[O]39%14)CC[NH2]%15)[NH2]CC2)CC[NH2]%12)[NH2]CC%10)CC[NH2]6)[NH2]CC4.[Cl-].[Cl-].OC.O.O.O.O
Title of publication	A Novel Octanuclear Manganese Cluster with [MnII4(μ4-O)] Core
Authors of publication	Shiga, Takuya; Han, Lingqin; Nihei, Masayuki; Hoshino, Norihisa; Ito, Tasuku; Oshio, Hiroki
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	4
Pages of publication	440
a	28.8096 ± 0.0017 Å
b	21.0232 ± 0.0012 Å
c	24.2712 ± 0.0014 Å
α	90°
β	117.194 ± 0.001°
γ	90°
Cell volume	13075.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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