Crystallography Open Database

Information card for entry 7216609

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Coordinates	7216609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H90 Mn12 O49
Calculated formula	C64 H88 Mn12 O49
Title of publication	Characterisation of nanoscopic [Mn12O12(O2CR)16(H2O)4] single-molecule magnets: physicochemical properties and LDI- and MALDI-TOF mass spectrometryLDI- and MALDI-TOF are acronyms for Laser Desorption/Ionisation and Matrix Assisted Laser Desorption/Ionisation Time-of-Flight.
Authors of publication	Ruiz-Molina, Daniel; Gerbier, Philippe; Rumberger, Evan; Amabilino, David B.; Guzei, Ilia A.; Folting, Kirsten; Huffman, John C.; Rheingold, Arnold; Christou, George; Veciana, Jaume; Hendrickson, David N.
Journal of publication	Journal of Materials Chemistry
Year of publication	2002
Journal volume	12
Journal issue	4
Pages of publication	1152
a	21.2208 ± 0.0004 Å
b	21.2265 ± 0.0004 Å
c	42.2475 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	19030.1 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2432
Goodness-of-fit parameter for all reflections included in the refinement	1.631
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180497 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216609.cif
116874	2014-06-14	cif/ Adding structures of 7216609 via cif-deposit CGI script.	7216609.cif