Crystallography Open Database

Information card for entry 4513730

Preview

Coordinates	4513730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 Cl2 Cr O2
Calculated formula	C8 H16 Cl2 Cr O2
SMILES	[Cr]([O]1CCCC1)([O]1CCCC1)(Cl)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	3.9645 ± 0.0002 Å
b	7.2398 ± 0.0004 Å
c	9.2813 ± 0.0005 Å
α	86.918 ± 0.004°
β	79.841 ± 0.004°
γ	87.105 ± 0.004°
Cell volume	261.61 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.344
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.	4513730.cif
171517	2015-12-15	cif/ Adding structures of 4513730 via cif-deposit CGI script.	4513730.cif