Crystallography Open Database

Information card for entry 4326870

Preview

Coordinates	4326870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 N6 Ni O10
Calculated formula	C24 H36 N6 Ni O10
SMILES	[Ni]12([n]3c[nH]cc3)([NH2][C@H](C(=O)O1)Cc1ccc(cc1)O)([NH2][C@H](C(=O)O2)Cc1ccc(cc1)O)[n]1c[nH]cc1.O.O.O.O
Title of publication	Synthesis, Crystal Structure, Spectroscopic, Magnetic, Theoretical, and Microbiological Studies of a Nickel(II) Complex ofl-Tyrosine and Imidazole, [Ni(Im)2(l-tyr)2].4H2O
Authors of publication	Agnieszka Wojciechowska; Marek Daszkiewicz; Zbigniew Staszak; Agnieszka Trusz-Zdybek; Alina Bieńko; Andrzej Ozarowski
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	11532 - 11542
a	9.3901 ± 0.0001 Å
b	9.3901 ± 0.0001 Å
c	32.1248 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2832.57 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179371 (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 4/32/68.	4326870.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326870.cif
49648	2012-03-28	../uploads/cif-deposit/cod/cif Adding structures of 4326870 via cif-deposit CGI script.	4326870.cif