Crystallography Open Database

Information card for entry 7025058

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Structure parameters

Formula	C10 H16 Fe N3 O8
Calculated formula	C10 H16 Fe N3 O8
SMILES	C1(=O)C[C@H]2C(=O)O[Fe]345([NH]2CC[NH]3[C@@H](CC(=O)O4)C(=O)O5)O1.[NH4+]
Title of publication	Organic-soluble optically pure anionic metal complexes PPh4[M(III)(S,S-EDDS)].2H2O (M = Fe, Co, Cr).
Authors of publication	Chmel, Nikola Paul; Howson, Suzanne E.; Allan, Laura E. N.; Barker, James; Clarkson, Guy J.; Turner, Scott S.; Scott, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	11
Pages of publication	2919 - 2927
a	9.504 ± 0.004 Å
b	9.504 ± 0.004 Å
c	27.012 ± 0.013 Å
α	90°
β	90°
γ	120°
Cell volume	2113 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7025058.cif
179955	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/50.	7025058.cif
92825	2014-01-12	cif/ Adding structures of 7025057, 7025058, 7025059, 7025060 via cif-deposit CGI script.	7025058.cif