Crystallography Open Database

Information card for entry 7007204

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Coordinates	7007204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H110 Cl Mn3 N6 O8
Calculated formula	C88 H109.01 Cl Mn3 N6 O8
Title of publication	A trinuclear complex containing MnII MnIII MnIV, radicals, quinone and chloride ligands potentially relevant to PS II.
Authors of publication	Mukherjee, Chandan; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	18
Pages of publication	2169 - 2171
a	16.1719 ± 0.0008 Å
b	16.1921 ± 0.0009 Å
c	16.7326 ± 0.0005 Å
α	103.201 ± 0.006°
β	92.06 ± 0.006°
γ	97.692 ± 0.006°
Cell volume	4217.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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