Crystallography Open Database

Information card for entry 4308812

Preview

Coordinates	4308812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H152 Fe12 N12 O42
Calculated formula	C106 H152 Fe12 N12 O42
SMILES	CC12C[O]34[Fe]5678[O](C1)[Fe]19%10%11[O](C2)[Fe]2%124([O]71CC1(C)C[O]2[Fe]243([O]3[Fe]7%13([N](=C(c%14c(cccc%14)O%13)C)CC[O]27)([O]=C(C)O4)OC(C)=[O][Fe]2473[NH2]CC[O]7[Fe]3([O]52)([O]2[Fe]57%13([N](=C(c%14c(O%13)cccc%14)C)CC2)[O]3CC[N]5=C(c2c(cccc2)O7)C)([O]=C(C)O6)OC(=[O]4)C)[O]8C1)[O]1[Fe]234([NH2]CC[O]3[Fe]31([O]1CC[N]5=C(c6c(O[Fe]7815[N](=C(c1c(cccc1)O7)C)CC[O]38)cccc6)C)([O]=C(C)O%12)OC(C)=[O]2)[O]9[Fe]12([N](=C(c3c(cccc3)O1)C)CC[O]%102)([O]=C(C)O%11)OC(C)=[O]4.N#CC.N#CC.CCOCC.N#CC.N#CC.CCOCC
Title of publication	High-Nuclearity Mixed-Chelate Ferric Complexes from a New Family of Polynuclear Precursors
Authors of publication	Colette Boskovic; Hans U. Güdel; Gaël Labat; Antonia Neels; Wolfgang Wernsdorfer; Boujemaa Moubaraki; Keith S. Murray
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3181 - 3189
a	11.3921 ± 0.0011 Å
b	16.9719 ± 0.0015 Å
c	17.5613 ± 0.0017 Å
α	73.557 ± 0.011°
β	85.583 ± 0.012°
γ	74.759 ± 0.011°
Cell volume	3142 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308812.cif
179126	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/88.	4308812.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 {}'	4308812.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308812.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308812.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308812.cif