Crystallography Open Database

Information card for entry 1542321

Preview

Coordinates	1542321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H120 Fe N3 O6 Zn
Calculated formula	C84 H120 Fe N3 O6 Zn
SMILES	[Zn]123([O]4[Fe]567(Oc8c(cc(cc8N6c6c4c(cc(c6)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1c1c(cc(cc1N7c1c(O5)c(C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(N3c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	Bimetallic iron‒iron and iron‒zinc complexes of the redox-active ONO pincer ligand
Authors of publication	Wong, Janice L.; Higgins, Robert F.; Bhowmick, Indrani; Cao, David Xi; Szigethy, Géza; Ziller, Joseph W.; Shores, Matthew P.; Heyduk, Alan F.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1594
a	15.5857 ± 0.0008 Å
b	20.1236 ± 0.0011 Å
c	26.8587 ± 0.0014 Å
α	90°
β	104.233 ± 0.0007°
γ	90°
Cell volume	8165.4 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
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	0.0573
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
175138 (current)	2016-01-27	cif/ Adding structures of 1542320, 1542321, 1542322 via cif-deposit CGI script.	1542321.cif