Crystallography Open Database

Information card for entry 7111469

Preview

Coordinates	7111469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C164 H128 Cl16 Mn12 O52 S4
Calculated formula	C164 H120 Cl16 Mn12 O52 S4
Title of publication	Site-specific ligation of anthracene-1,8-dicarboxylates to an Mn12 core: a route to the controlled functionalisation of single-molecule magnets
Authors of publication	Pacchioni, Mirko; Cornia, Andrea; Fabretti, Antonio C.; Zobbi, Laura; Bonacchi, Daniele; Caneschi, Andrea; Chastanet, Guillaume; Gatteschi, Dante; Sessoli, Roberta
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	22
Pages of publication	2604 - 2605
a	26.2604 ± 0.0012 Å
b	26.2604 ± 0.0012 Å
c	27.4733 ± 0.0013 Å
α	90 ± 0.0018°
β	90 ± 0.0017°
γ	90 ± 0.0017°
Cell volume	18945.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.134
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.3157
Weighted residual factors for all reflections included in the refinement	0.3464
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180228 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14.	7111469.cif
96525	2014-01-29	cif/ Adding structures of 7111469 via cif-deposit CGI script.	7111469.cif