Crystallography Open Database

Information card for entry 2020757

2020756 << 2020757 >> 2020758

Preview

Structure parameters

Chemical name	Chlorido(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)cobalt(II) chloride dihydrate
Formula	C14 H36 Cl2 Co N4 O2
Calculated formula	C14 H36 Cl2 Co N4 O2
SMILES	Cl[Co]123[N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C.[Cl-].O.O
Title of publication	Crystal structure and spectroscopic characterization of a cobalt(II) tetraazamacrocycle: completing a series of first-row transition-metal complexes
Authors of publication	Van Heuvelen, Katherine M.; Lee, Isabell; Arriola, Katherine; Griffin, Rilke; Ye, Christopher; Takase, Michael K.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	8
a	8.2864 ± 0.0008 Å
b	17.0679 ± 0.0016 Å
c	13.9733 ± 0.0014 Å
α	90°
β	90.735 ± 0.004°
γ	90°
Cell volume	1976.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
198885 (current)	2017-07-21	cif/ hkl/ Adding structures of 2020757 via cif-deposit CGI script.	2020757.cif 2020757.hkl