Crystallography Open Database

Information card for entry 4121346

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Structure parameters

Formula	C102 H96 Ce K2 O12
Calculated formula	C102 H96 Ce K2 O12
Title of publication	Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework
Authors of publication	Jerome R. Robinson; Zachary Gordon; Corwin H. Booth; Patrick J. Carroll; Patrick J. Walsh; Eric J. Schelter
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19016 - 19024
a	20.0895 ± 0.0011 Å
b	20.0895 ± 0.0011 Å
c	23.6913 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	9561.5 ± 0.9 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121346.cif
179015	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121346.cif
107550	2014-03-20	cif/ Adding structures of 4121346 via cif-deposit CGI script.	4121346.cif