Crystallography Open Database

Information card for entry 4114762

Preview

Coordinates	4114762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H22 Fe4 N0 O14.5 S6
Calculated formula	C28.5 H20 Fe4 O14.5 S6
Title of publication	The First Example of Macrocycles Containing Butterfly Transition Metal Cluster Cores via Novel Tandem Reactions
Authors of publication	Li-Cheng Song; Hong-Tao Fan; Qing-Mei Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	4566 - 4567
a	8.198 ± 0.003 Å
b	14.912 ± 0.006 Å
c	19.402 ± 0.007 Å
α	104.457 ± 0.008°
β	97.953 ± 0.008°
γ	102.998 ± 0.008°
Cell volume	2189.8 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2744
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114762.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114762.cif
68124	2012-10-17	cif/ Adding structures of 4114762 via cif-deposit CGI script.	4114762.cif