Crystallography Open Database

Information card for entry 4511760

Preview

Coordinates	4511760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91.5 H169 Cl3 Fe6 N6 O44
Calculated formula	C91.5 H134.484 Cl3 Fe6 N6 O31.01
Title of publication	Interpenetrated (8,3)-c and (10,3)-b Metal‒Organic Frameworks Based on {FeIII3} and {FeIII2CoII} Pivalate Spin Clusters
Authors of publication	Botezat, Olga; van Leusen, Jan; Kravtsov, Victor Ch.; Filippova, Irina G.; Hauser, Jürg; Speldrich, Manfred; Hermann, Raphaël P.; Krämer, Karl W.; Liu, Shi-Xia; Decurtins, Silvio; Kögerler, Paul; Baca, Svetlana G.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4721
a	38.8452 ± 0.0008 Å
b	38.8452 ± 0.0008 Å
c	24.8241 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	32439.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	192
Hermann-Mauguin space group symbol	P 6/m c c
Hall space group symbol	-P 6 2c
Residual factor for all reflections	0.139
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2464
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511760.cif
122851	2014-09-06	cif/ Updating files of 4511759, 4511760 Original log message: Adding full bibliography for 4511759--4511760.cif.	4511760.cif
122188	2014-08-19	cif/ Adding structures of 4511760 via cif-deposit CGI script.	4511760.cif