Crystallography Open Database

Information card for entry 4109722

Preview

Coordinates	4109722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H98 Fe2 Mn N10 O28
Calculated formula	C94 H98 Fe2 Mn N10 O28
Title of publication	Polyfunctional Inorganic-Organic Hybrid Materials: An Unusual Kind of NLO Active Layered Mixed Metal Oxalates with Tunable Magnetic Properties and Very Large Second Harmonic Generation
Authors of publication	Elena Cariati; Roberto Macchi; Dominique Roberto; Renato Ugo; Simona Galli; Nicola Casati; Piero Macchi; Angelo Sironi; Lapo Bogani; Andrea Caneschi; Dante Gatteschi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9410 - 9420
a	39.406 ± 0.003 Å
b	48.573 ± 0.004 Å
c	9.4673 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	18121 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109722.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109722.cif
58500	2012-05-29	cif/ Adding structures of 4109722 via cif-deposit CGI script.	4109722.cif