Crystallography Open Database

Information card for entry 4121344

Preview

Coordinates	4121344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 Br Ce Li3 N6 O6
Calculated formula	C72 H72 Br Ce Li3 N6 O6
SMILES	c12ccc3ccccc3c2c2c3ccccc3ccc2[O]2[Ce]34(Br)([O]1[Li]15[NH](C)CC[NH]1C)([O]([Li]21[NH](C)CC[NH]1C)c1ccc2ccccc2c1c1c2ccccc2ccc1[O]41)[O](c2ccc4ccccc4c2c2c4ccccc4ccc2[O]35)[Li]12[NH](C)CC[NH]2C
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	15.133 ± 0.0005 Å
b	15.133 ± 0.0005 Å
c	19.5974 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	3886.7 ± 0.3 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.1022
Weighted residual factors for significantly intense reflections	0.2571
Weighted residual factors for all reflections included in the refinement	0.269
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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.	4121344.cif
107548	2014-03-20	cif/ Adding structures of 4121344 via cif-deposit CGI script.	4121344.cif