Crystallography Open Database

Information card for entry 7019062

7019061 << 7019062 >> 7019063

Preview

Coordinates	7019062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 Fe3 N4 O19
Calculated formula	C20 H36 Fe3 N4 O19
SMILES	C1[N]23CC(=O)O[Fe]43(OC(=O)C2)(O[Fe]2356[N](CC[N]2(CC(=O)O6)C)(CC(=O)O3)CC(=O)O5)[N](C1)(CC(=O)O4)C.[OH](C)[Fe]([OH2])([OH2])([OH]C)([OH2])[OH2]
Title of publication	Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases.
Authors of publication	Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	18
Pages of publication	5662 - 5677
a	19.726 ± 0.003 Å
b	11.2284 ± 0.0017 Å
c	14.423 ± 0.002 Å
α	90°
β	102.109 ± 0.002°
γ	90°
Cell volume	3123.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0698
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1632
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179894 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90.	7019062.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7019062.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7019062.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019062.cif
60429	2012-06-14	cif/ Adding structures of 7019061, 7019062, 7019063, 7019064, 7019065 via cif-deposit CGI script.	7019062.cif