Crystallography Open Database

Information card for entry 4107216

Preview

Coordinates	4107216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Fe4 N16 O8
Calculated formula	C28 H20 Fe4 N16 O8
SMILES	c1n2c3c([n]1[Fe](N=O)(N=O)n1c4ccccc4[n](c1)[Fe](N=O)(N=O)n1c[n](c4c1cccc4)[Fe](N=O)(N=O)[n]1cn(c4ccccc14)[Fe]2(N=O)N=O)cccc3
Title of publication	Self-Assembly of Dinitrosyl Iron Units into Imidazolate-Edge-Bridged Molecular Squares: Characterization Including Mössbauer Spectroscopy
Authors of publication	Jennifer L. Hess; Chung-Hung Hsieh; Scott M. Brothers; Michael B. Hall; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20426 - 20434
a	24.348 ± 0.014 Å
b	7.37 ± 0.004 Å
c	20.786 ± 0.011 Å
α	90°
β	103.239 ± 0.006°
γ	90°
Cell volume	3631 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107216.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107216.cif
54868	2012-04-30	cif/ Adding structures of 4107216 via cif-deposit CGI script.	4107216.cif