Crystallography Open Database

Information card for entry 4331815

Preview

Coordinates	4331815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H58 Cl4 Fe N12 O6 S2
Calculated formula	C40 H58 Cl4 Fe N12 O6 S2
SMILES	c1c([n]2[Fe]345([n]6c(ccn6C(n2c1)(n1nc(cc1)C(C)C)S(=O)(=O)O4)C(C)C)[n]1c(ccn1C(n1ccc([n]31)C(C)C)(n1nc(cc1)C(C)C)S(=O)(=O)O5)C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis of Zinc, Copper, Nickel, Cobalt, and Iron Complexes Using Tris(pyrazolyl)methane Sulfonate Ligands: A Structural Model for N,N,O Binding in Metalloenzymes
Authors of publication	Papish, Elizabeth T.; Taylor, Michael T.; Jernigan, Finith E.; Rodig, Michael J.; Shawhan, Robert R.; Yap, Glenn P. A.; Jové, Fernando A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2242 - 2250
a	10.406 ± 0.006 Å
b	21.711 ± 0.013 Å
c	11.334 ± 0.007 Å
α	90°
β	108.273 ± 0.006°
γ	90°
Cell volume	2432 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1006
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1918
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331815.cif
97920	2014-01-29	cif/ Adding structures of 4331815 via cif-deposit CGI script.	4331815.cif