Crystallography Open Database

Information card for entry 4505547

Preview

Coordinates	4505547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cesium iron(4) dioxo di-HPDTA diacetate
Formula	C26 H32 Cs3 Fe4 N4 O30
Calculated formula	C26 H32 Cs3 Fe4 N4 O30
Title of publication	Cation-Bonding and Protonation of the Fe4-Square Cluster
Authors of publication	Hou, Yu; Rodriguez, Mark A.; Nyman, May
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1422
a	10.916 ± 0.016 Å
b	11.495 ± 0.016 Å
c	11.628 ± 0.016 Å
α	62.196 ± 0.014°
β	81.926 ± 0.016°
γ	81.446 ± 0.016°
Cell volume	1272 ± 3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.1105
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2211
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	1.276
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505547.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505547.cif
51805	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505547 via cif-deposit CGI script.	4505547.cif