Crystallography Open Database

Information card for entry 4332666

Preview

Coordinates	4332666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H50 B F4 Mn N2 O3
Calculated formula	C50 H50 B F4 Mn N2 O3
SMILES	[Mn]123(Oc4c(cccc4C=[N]2[C@@H]([C@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)[OH2].[B](F)(F)(F)[F-].[Mn]123(Oc4c(cccc4C=[N]2[C@H]([C@@H]([N]3=Cc2c(O1)c(ccc2)c1c(cccc1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1C)C)[OH2].[B](F)(F)(F)[F-]
Title of publication	Trigonal-Bipyramidal Geometry Induced by an External Water Ligand in a Sterically Hindered Iron Salen Complex, Related to the Active Site of Protocatechuate 3,4-Dioxygenase
Authors of publication	Kurahashi, Takuya; Oda, Kenji; Sugimoto, Manabu; Ogura, Takashi; Fujii, Hiroshi
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	19
Pages of publication	7709 - 7721
a	29.053 ± 0.003 Å
b	8.4182 ± 0.0007 Å
c	22.86 ± 0.003 Å
α	90°
β	126.62 ± 0.003°
γ	90°
Cell volume	4487.4 ± 0.9 Å³
Cell temperature	173.2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	2.008
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179429 (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 4/33/26.	4332666.cif
98463	2014-01-30	cif/ Adding structures of 4332666 via cif-deposit CGI script.	4332666.cif