Crystallography Open Database

Information card for entry 7216227

Preview

Coordinates	7216227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Fe2 N4 O20
Calculated formula	C12 H26 Fe2 N4 O20
SMILES	C1(=O)C(=O)O[Fe]23(O1)(OC(=O)C(=O)O2)[OH][Fe]12(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)[OH]3.[NH3+]CC[NH3+].O.C(C[NH3+])[NH3+].O
Title of publication	Design and syntheses of hybrid supramolecular architectures: based on [Fe(C2O4)3]3− metallotectons and diverse organic cations
Authors of publication	Wang, Lei; Wang, Wenqiang; Guo, Dong; Zhang, Ao; Song, Yaoguang; Zhang, Yiheng; Huang, Keke
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	5437
a	7.6299 ± 0.0006 Å
b	8.1873 ± 0.0007 Å
c	10.0309 ± 0.0009 Å
α	107.527 ± 0.008°
β	100.261 ± 0.007°
γ	95.27 ± 0.007°
Cell volume	580.85 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0434
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216227.cif
114947	2014-05-31	cif/ Adding structures of 7216220, 7216221, 7216222, 7216223, 7216224, 7216225, 7216226, 7216227 via cif-deposit CGI script.	7216227.cif