Crystallography Open Database

Information card for entry 4109541

Preview

Coordinates	4109541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cl2 Fe N5 O15 Zn
Calculated formula	C34 H35 Cl2 Fe N5 O15 Zn
SMILES	[Fe]1234([OH][Zn]567[O]1c1c(cc(cc1C[N]6(Cc1[n]7cccc1)Cc1[n]5cccc1)C)C[N]2(Cc1[n]4cccc1)Cc1c(O3)cccc1)O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
Title of publication	An Unprecedented FeIII(μ-OH)ZnII Complex that Mimics the Structural and Functional Properties of Purple Acid Phosphatases
Authors of publication	Ademir Neves; Mauricio Lanznaster; Adailton J. Bortoluzzi; Rosely A. Peralta; Annelise Casellato; Eduardo Ernesto Castellano; Paul Herrald; Mark J. Riley; Gerhard Schenk
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7486 - 7487
a	16.999 ± 0.001 Å
b	10.017 ± 0.001 Å
c	23.406 ± 0.001 Å
α	90°
β	96.89 ± 0.01°
γ	90°
Cell volume	3956.8 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1033
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2509
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
178841 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109541.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109541.cif
58318	2012-05-28	cif/ Adding structures of 4109541 via cif-deposit CGI script.	4109541.cif