Crystallography Open Database

Information card for entry 2312017

2312016 << 2312017 >> 2312018

Preview

Coordinates	2312017.cif
Structure factors	2312017.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{(<i>S</i>)-2-[(2-hydroxybenzyl)amino]-4-methylpentanoato-κ^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
Formula	C38 H44 N4 Ni O6
Calculated formula	C38 H44 N4 Ni O6
SMILES	[Ni]123(OC(=O)[C@@H]([NH]1Cc1c(O)cccc1)CC(C)C)(OC(=O)[C@@H]([NH]3Cc1c(O)cccc1)CC(C)C)[n]1c3c4[n]2cccc4ccc3ccc1
Title of publication	Crystal structure and DFT study of bis-{(<i>S</i>)-2-[(2-hy-droxy-benzyl)-amino]-4-methyl-penta-noato-κ<sup>2</sup><i>N</i>,<i>O</i>}(1,10-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')nickel(II).
Authors of publication	Faizi, Md Serajul Haque; Dege, Necmi; Malinkin, Sergey
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1393 - 1397
a	12.9336 ± 0.0004 Å
b	14.5249 ± 0.0004 Å
c	19.9141 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3741.05 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
246247 (current)	2019-12-27	cif/ hkl/ Adding structures of 2312017 via cif-deposit CGI script.	2312017.cif 2312017.hkl