Crystallography Open Database

Information card for entry 2311404

Preview

Coordinates	2311404.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(μ~2~-Adipato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')bis[aqua(benzene-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')chloridocadmium]
Formula	C18 H28 Cd2 Cl2 N4 O6
Calculated formula	C18 H28 Cd2 Cl2 N4 O6
SMILES	C1(=[O][Cd]2([NH2]c3c(cccc3)[NH2]2)(O1)(Cl)[OH2])CCCCC1=[O][Cd]2([OH2])(Cl)(O1)[NH2]c1c([NH2]2)cccc1
Title of publication	(μ<sub>2</sub>-Adipato-κ<sup>4</sup><i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')bis-[aqua-(benzene-1,2-di-amine-κ<sup>2</sup><i>N</i>,<i>N</i>')-chlorido-cadmium]: crystal structure and Hirshfeld surface analysis.
Authors of publication	Rahman, Wannur Sofiasalamah Khairiah A.; Ahmad, J.; Halim, Siti Nadiah Abdul; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1363 - 1367
a	20.471 ± 0.0008 Å
b	5.5578 ± 0.0002 Å
c	10.791 ± 0.0003 Å
α	90°
β	98.122 ± 0.003°
γ	90°
Cell volume	1215.42 ± 0.07 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	0.0355
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
245859 (current)	2019-12-25	cif/ Adding structures of 2311404 via cif-deposit CGI script.	2311404.cif