Crystallography Open Database

Information card for entry 7019815

7019814 << 7019815 >> 7019816

Preview

Coordinates	7019815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Fe2 N12 Na O12
Calculated formula	C36 H30 Fe2 N12 Na O12
SMILES	N1O[Fe]2345[O]([Na]67([O]4=C(c4ccncc4)NO2)([O]5=C(c2ccncc2)NO3)[O]2=C(c3ccncc3)NO[Fe]342(ONC(c2ccncc2)=[O]63)ONC(c2ccncc2)=[O]74)=C1c1ccncc1
Title of publication	Encapsulation of a guest sodium cation by iron(iii) tris-(hydroxamate)s.
Authors of publication	Golenya, Irina A.; Gumienna-Kontecka, Elzbieta; Boyko, Aleksander N.; Haukka, Matti; Fritsky, Igor O.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	31
Pages of publication	9427 - 9430
a	22.28 ± 0.003 Å
b	22.28 ± 0.003 Å
c	22.28 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11060 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	222
Hermann-Mauguin space group symbol	P n -3 n :2
Hall space group symbol	-P 4a 2bc 3
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2107
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
179902 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98.	7019815.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019815.cif
64320	2012-08-12	cif/ Adding structures of 7019815 via cif-deposit CGI script.	7019815.cif