Crystallography Open Database

Information card for entry 7025410

Preview

Coordinates	7025410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Fe4 N30 O4
Calculated formula	C30 H38 Fe4 N30 O4
SMILES	c1[n]2c(ccc1)C[N]13Cc4cccc[n]4[Fe]423([O](CC1)[Fe]1([N](=N#N)[Fe]2([N]1=N#N)(N=N#N)([O]1CC[N]35Cc6cccc[n]6[Fe]15([n]1c(C3)cccc1)([O]2C)N=N#N)N=N#N)(N=N#N)([O]4C)N=N#N)N=N#N
Title of publication	A zigzag tetranuclear iron(III) complex, [Fe4(bpaeO)2(CH3O)2(N3)8] coexisting both ferromagnetic and antiferromagnetic couplings (bpaeOH = N,N-bis(2-pyridylmethyl)-2-aminoethanol).
Authors of publication	Shin, Jong Won; Rowthu, Sankara Rao; Kim, Bong Gon; Min, Kil Sik
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	11
Pages of publication	2765 - 2767
a	13.78 ± 0.004 Å
b	13.921 ± 0.004 Å
c	22.471 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4311 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
210357 (current)	2018-09-03	cif/7 Fixing Z values and formulae	7025410.cif
179960	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/54.	7025410.cif
93032	2014-01-12	cif/ Adding structures of 7025410 via cif-deposit CGI script.	7025410.cif