Crystallography Open Database

Information card for entry 2241845

Preview

Coordinates	2241845.cif
Structure factors	2241845.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-κ^4^<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^:<i>O</i>^3^;κ^4^<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^-bis[diaquairon(II)] tetrahydrate
Formula	C32 H32 Fe2 N8 O16
Calculated formula	C32 H32 Fe2 N8 O16
SMILES	c12[n](cccc2)[Fe]23([n]4c(c(nc(c14)c1ncccc1)C(=O)O[Fe]14([n]5c(c(nc(c5c5cccc[n]15)c1ncccc1)C(=O)O3)C(=O)O4)([OH2])[OH2])C(=O)O2)([OH2])[OH2].O.O.O.O
Title of publication	Isotypic Mn^II^ and Fe^II^ binuclear complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid
Authors of publication	Alfonso, Monserrat; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	10
Pages of publication	1412 - 1416
a	8.0933 ± 0.0009 Å
b	10.3403 ± 0.0011 Å
c	11.5679 ± 0.0012 Å
α	69.5 ± 0.012°
β	83.593 ± 0.013°
γ	84.238 ± 0.013°
Cell volume	899.16 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
186494 (current)	2016-09-10	cif/ hkl/ Adding structures of 2241844, 2241845 via cif-deposit CGI script.	2241845.cif 2241845.hkl