Crystallography Open Database

Information card for entry 4311986

4311985 << 4311986 >> 4311987

Preview

Coordinates	4311986.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound gc461y
Formula	C42 H114 Fe6 N6 Na12 O81
Calculated formula	C42 H24 Fe6 N6 Na6 O87.01
SMILES	C1C2[N]34CC(=O)O[Fe]564(OC(=O)C3)OC(=O)O[Fe]34(O6)([N](C6CC7CC(C6)[N]68CC(=O)O[Fe]9%108(O[Fe]8%11([N](C(CC1[N]1%12CC(=O)O[Fe]%13%14%12(OC(=O)C1)OC(=O)O[Fe]1%12(O%14)([N]7(CC(=O)O1)CC(=O)O%12)OC(O%13)=O)C2)(CC(=O)O8)CC(=O)O%11)(OC(=O)O9)OC(O%10)=O)OC(=O)C6)(CC(=O)O3)CC(=O)O4)OC(O5)=O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+]
Title of publication	Pentadecadentate Chelating Ligands as Building Blocks for a {Fe6} Cage with 12 Exo-Coordinated Sodium Cations
Authors of publication	Geoffrey J. T. Cooper; Hamera Abbas; Paul Kögerler; De-Liang Long; Leroy Cronin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7266 - 7268
a	17.8474 ± 0.0004 Å
b	17.8474 ± 0.0004 Å
c	18.0638 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4982.99 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179158 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311986.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 {}'	4311986.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311986.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311986.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4311986.cif
3488	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311986 via cif-deposit CGI script.	4311986.cif