Crystallography Open Database

Information card for entry 7207743

7207742 << 7207743 >> 7207744

Preview

Coordinates	7207743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H62 Fe N3 O19 P6
Calculated formula	C36 H60 Fe N3 O19 P6
SMILES	C1(C#N)=P2(O[Fe]34([O]=P51OCC(CO5)(C)C)([O]=P1(C(C#N)=P5(O3)OCC(CO5)(C)C)OCC(CO1)(C)C)[O]=P1(C(C#N)=P3(O4)OCC(CO3)(C)C)OCC(CO1)(C)C)OCC(CO2)(C)C.O
Title of publication	Cyanomethylene-bis(phosphonate) as ditopical ligand: stepwise formation of a 2-D heterometallic Fe(iii)‒Ag(i) coordination network
Authors of publication	Maxim, Catalin; Branzea, Diana; Allain, Magali; Andruh, Marius; Clérac, Rodolphe; Iorga, Bogdan I.; Avarvari, Narcis
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	3096
a	22.9238 ± 0.0017 Å
b	22.9238 ± 0.0017 Å
c	22.9238 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	12046.5 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1708
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
180408 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77.	7207743.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 {}'	7207743.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207743.cif
55912	2012-05-08	cif/ Adding structures of 7207743, 7207744 via cif-deposit CGI script.	7207743.cif