Crystallography Open Database

Information card for entry 4513728

Preview

Coordinates	4513728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H94 Cr3 Li3 O17
Calculated formula	C78 H93 Cr3 Li3 O17
SMILES	c1(ccccc1)[O]([Li]1([O]2CCCC2)[O]2CCCC2)[Cr]23456([O]7[Cr]894([O]6c4ccccc4)([O]2[Cr]578([O]9c2ccccc2)([O]3c2ccccc2)([O]([Li]2([O]3CCCC3)[O]3CCCC3)c3ccccc3)[O]2c2ccccc2)([O](c2ccccc2)[Li]2([O]3CCCC3)[O]3CCCC3)[O]2c2ccccc2)[O]1c1ccccc1
Title of publication	Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties
Authors of publication	Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M.
Journal of publication	Crystal Growth & Design
Year of publication	2016
Journal volume	16
Journal issue	1
Pages of publication	189
a	31.8702 ± 0.0005 Å
b	31.8702 ± 0.0005 Å
c	31.8702 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	32370.9 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
175770 (current)	2016-02-04	cif/ Updating files of 4513725, 4513726, 4513727, 4513728, 4513729, 4513730, 4513731 Original log message: Adding full bibliography for 4513725--4513731.cif.	4513728.cif
171515	2015-12-15	cif/ Adding structures of 4513728 via cif-deposit CGI script.	4513728.cif