Crystallography Open Database

Information card for entry 4513726

Preview

Coordinates	4513726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H89 Cl2 Cr2 Li5 O15
Calculated formula	C72 H88 Cl2 Cr2 Li5 O15
SMILES	[Cr]123([Cr]([O](c4ccccc4)[Li][O]4CCCC4)([O](c4ccccc4)[Li][O]4CCCC4)([O]c4ccccc4)([O]1c1ccccc1)(O2)[O]3c1ccccc1)([O](c1ccccc1)[Li][O]1CCCC1)([O](c1ccccc1)[Li][O]1CCCC1)[O]c1ccccc1.[Cl-].[Li]([O]1CCCC1)[O]1CCCC1.[Cl-]
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	14.0733 ± 0.0003 Å
b	19.226 ± 0.0005 Å
c	26.8165 ± 0.0007 Å
α	90°
β	90.716 ± 0.002°
γ	90°
Cell volume	7255.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1748
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2539
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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.	4513726.cif
171513	2015-12-15	cif/ Adding structures of 4513726 via cif-deposit CGI script.	4513726.cif