Crystallography Open Database

Information card for entry 4341797

Preview

Coordinates	4341797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C226 H188 Ca2 Cl20 Mn8 N12 O40
Calculated formula	C226 H188 Ca2 Cl20 Mn8 N12 O40
Title of publication	Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses and Structural, Spectroscopic, and Physicochemical Characterization
Authors of publication	Alaimo, Alysha A.; Takahashi, Daisuke; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	54
Journal issue	5
Pages of publication	2137
a	16.5865 ± 0.0002 Å
b	17.456 ± 0.0002 Å
c	19.3789 ± 0.0003 Å
α	110.62 ± 0.001°
β	94.871 ± 0.001°
γ	94.214 ± 0.001°
Cell volume	5200.18 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0816
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2322
Weighted residual factors for all reflections included in the refinement	0.2362
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.68239 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179520 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17.	4341797.cif
132863	2015-03-04	cif/ Updating files of 4341794, 4341795, 4341796, 4341797 Original log message: Adding full bibliography for 4341794--4341797.cif.	4341797.cif
128221	2014-12-06	cif/ Adding structures of 4341794, 4341795, 4341796, 4341797 via cif-deposit CGI script.	4341797.cif