Crystallography Open Database

Information card for entry 4505541

Preview

Coordinates	4505541.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Barium iron(4) dioxo di-HPDTA diacetate
Formula	C52 H64 Ba4 Fe8 N8 O71
Calculated formula	C52 H64 Ba4 Fe8 N8 O71.5
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	10.7704 ± 0.001 Å
b	11.746 ± 0.001 Å
c	22.3 ± 0.002 Å
α	97.571 ± 0.001°
β	92.149 ± 0.001°
γ	91.563 ± 0.001°
Cell volume	2793.1 ± 0.4 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	0.1314
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2546
Weighted residual factors for all reflections included in the refinement	0.29
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4505541.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505541.cif
51799	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505541 via cif-deposit CGI script.	4505541.cif