Crystallography Open Database

Information card for entry 4121380

Preview

Coordinates	4121380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H89 Ca F9 Fe3 N7 O24 S3
Calculated formula	C82 H89 Ca F9 Fe3 N7 O24 S3
Title of publication	Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals
Authors of publication	David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19075 - 19078
a	15.0308 ± 0.0006 Å
b	25.1917 ± 0.001 Å
c	23.7066 ± 0.001 Å
α	90°
β	103.928 ± 0.002°
γ	90°
Cell volume	8712.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121380.cif
107587	2014-03-20	cif/ Adding structures of 4121380 via cif-deposit CGI script.	4121380.cif