Crystallography Open Database

Information card for entry 4328638

Preview

Coordinates	4328638.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triaqua(N-benzyl-aspartate)nickel(II) monohydrate
Formula	C11 H20 N Ni O8
Calculated formula	C11 H11 N Ni O8
SMILES	[Ni]12([OH2])([OH2])([OH2])OC(=O)C([NH]2Cc2ccccc2)CC(=O)O1.O
Title of publication	[M(rac-N-benzyl Asp)(H2O)] (M = Co, Ni): Noncentrosymmetric Coordination Polymeric Chains with Racemic Chiral Ligands
Authors of publication	Junghwan Do; Yumi Lee; Jaeun Kang; Yong Sun Park; Bernd Lorenz; Allan J. Jacobson
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3533 - 3539
a	8.238 ± 0.002 Å
b	6.0097 ± 0.0015 Å
c	30.584 ± 0.008 Å
α	90°
β	92.298 ± 0.004°
γ	90°
Cell volume	1512.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1195
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
179389 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/86.	4328638.cif
77632	2013-03-29	cif/ Adding structures of 4328638 via cif-deposit CGI script.	4328638.cif