Crystallography Open Database

Information card for entry 2241583

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Structure parameters

Chemical name	Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Formula	C30 H42 Co N4 O12 S2
Calculated formula	C30 H42 Co N4 O12 S2
SMILES	c12ccccc1N(C(=O)S2)CC(=O)[O-].[N]12(CCO)CC[OH][Co]342([N](CCO)(CC[OH]3)CC[OH]4)[OH]CC1.c12ccccc1N(C(=O)S2)CC(=O)[O-]
Title of publication	Crystal structure of the salt bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Authors of publication	Ashurov, Jamshid M.; Obidova, Nodira J.; Abdireymov, Hudaybergen B.; Ibragimov, Bakhtiyar T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	420 - 423
a	14.6953 ± 0.0006 Å
b	9.7043 ± 0.0003 Å
c	12.1311 ± 0.0004 Å
α	90°
β	98.513 ± 0.004°
γ	90°
Cell volume	1710.93 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0777
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241583.cif 2241583.hkl
176879	2016-02-25	cif/ hkl/ Adding structures of 2241583 via cif-deposit CGI script.	2241583.cif 2241583.hkl