Crystallography Open Database

Information card for entry 1512751

Preview

Coordinates	1512751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H151 B2 Fe N6 O12 S6
Calculated formula	C99.5 H144 B2 Fe N6 O12 S6
Title of publication	Structure, spectral and electrochemical properties of the 2,6-di-tert-butylphenol-functionalized iron and cobalt(II) clathrochelates and their phenylsulfide analogs
Authors of publication	Alexander S. Belov; Irina G. Belaya; Valentin V. Novikov; Zoya A. Starikova; Ernest V. Polshin; Alexander V. Dolganov; Ekaterina G. Lebed
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	269 - 281
a	14.37 ± 0.004 Å
b	15.159 ± 0.005 Å
c	30.681 ± 0.008 Å
α	80.973 ± 0.007°
β	89.983 ± 0.005°
γ	61.829 ± 0.005°
Cell volume	5798 ± 3 Å³
Cell temperature	393 ± 2 K
Ambient diffraction temperature	393 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.154
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512751.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512751.cif
90827	2013-11-19	cif/ Adding structures of 1512751 via cif-deposit CGI script.	1512751.cif