Crystallography Open Database

Information card for entry 4121349

Preview

Coordinates	4121349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H95 Ce Li3 O17
Calculated formula	C92 H95 Ce Li3 O17
SMILES	[Ce]12345([O]6c7ccc8ccccc8c7c7c8ccccc8ccc7[O]1[Li]1([O]2c2ccc7ccccc7c2c2c7ccccc7ccc2[O]3[Li]2([O]4c4ccc3ccccc3c4c4c3ccccc3ccc4[O]5[Li]46[O](C)CC[O]4C)[O](C)CC[O]2C)[O](C)CC[O]1C)Oc1ccc(c2ccccc2)cc1.O(C)CCOC.O(C)CCOC
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	15.6632 ± 0.0007 Å
b	19.7465 ± 0.0009 Å
c	26.1329 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	8082.7 ± 0.7 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179015 (current)	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.	4121349.cif
107553	2014-03-20	cif/ Adding structures of 4121349 via cif-deposit CGI script.	4121349.cif