Crystallography Open Database

Information card for entry 4319846

4319845 << 4319846 >> 4319847

Preview

Coordinates	4319846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H54 Cl F3 Fe N4 O5 S
Calculated formula	C37 H53 F3 Fe N4 O5 S
SMILES	[Fe]1234([OH]c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@H]1CCCC[C@@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.[Fe]1234([OH]c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@@H]1CCCC[C@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes
Authors of publication	Du-Hwan Jo; Yu-Min Chiou; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3181 - 3190
a	10.3726 ± 0.0005 Å
b	21.903 ± 0.001 Å
c	17.6723 ± 0.0008 Å
α	90°
β	97.121 ± 0.001°
γ	90°
Cell volume	3984 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0529
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for all reflections	0.0965
Weighted residual factors for significantly intense reflections	0.0909
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.151
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319846.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319846.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319846.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319846.cif
16651	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319846 via cif-deposit CGI script.	4319846.cif