Crystallography Open Database

Information card for entry 7214451

Preview

Coordinates	7214451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Fe N8 O10
Calculated formula	C10 H20 Fe N8 O10
SMILES	[Fe]12([OH2])([OH2])(OC(=O)C3N1N(C(=O)N(N=3)C)C)OC(=O)C1N2N(C(=O)N(N=1)C)C.O.O
Title of publication	A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Authors of publication	Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	9086 - 9095
a	9.1722 ± 0.0007 Å
b	9.5972 ± 0.0007 Å
c	10.5527 ± 0.0008 Å
α	84.837 ± 0.002°
β	83.709 ± 0.002°
γ	80.095 ± 0.002°
Cell volume	907.17 ± 0.12 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180475 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44.	7214451.cif
109645	2014-04-17	cif/ Adding structures of 7214451 via cif-deposit CGI script.	7214451.cif