Crystallography Open Database

Information card for entry 7228513

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Structure parameters

Formula	C156 H182 Ca4 Cl8 Mn12 N12 O99
Calculated formula	C156 H182 Ca4 Cl8 Mn12 N12 O99
Title of publication	Evolution of Manganese-Calcium Cluster Structures based on Nitrogen and Oxygen Donor Ligands
Authors of publication	Benniston, A. C.; Melnic, Silvia; Waddell, Paul G.; Sova, Sergiu
Journal of publication	CrystEngComm
Year of publication	2017
a	25.8236 ± 0.0003 Å
b	14.88011 ± 0.0002 Å
c	27.1462 ± 0.0004 Å
α	90°
β	107.259 ± 0.0014°
γ	90°
Cell volume	9961.5 ± 0.2 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 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	0.0555
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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