Crystallography Open Database

Information card for entry 7216224

Preview

Coordinates	7216224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Fe K N4 O14
Calculated formula	C22 H24 Fe K N4 O14
SMILES	Cc1[nH]cc[n+]1Cc1ccc(C[n+]2c(C)[nH]cc2)cc1.[K+].O.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.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	14.7637 ± 0.0012 Å
b	20.5458 ± 0.0015 Å
c	9.5211 ± 0.0008 Å
α	90°
β	107.412 ± 0.009°
γ	90°
Cell volume	2755.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7216224.cif
180493	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.	7216224.cif
114947	2014-05-31	cif/ Adding structures of 7216220, 7216221, 7216222, 7216223, 7216224, 7216225, 7216226, 7216227 via cif-deposit CGI script.	7216224.cif