Crystallography Open Database

Information card for entry 7022020

7022019 << 7022020 >> 7022021

Preview

Coordinates	7022020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H130 Dy2 Fe6 N18 Na2 O44
Calculated formula	C103 H104 Dy2 Fe6 N18 Na2 O41
SMILES	c12c3cccc1[O](C)[Na]14([O]2[Fe]256([N](=C3)C3(C[O]2[Fe]2789[O](C3)[Dy]3%10%11%12([O]7CC7([N]%13=Cc%14c([O]1[Fe]%13(N=N#N)([O]2C7)([O]5C)[O]68C)c(ccc%14)[O]4C)CO)(OC(=[O][Dy]12(OC(=[O][Fe]4567[O]8(C)[Fe]%13%14%15([N](=Cc%16c%17c(ccc%16)[O](C)[Na]%16([OH]C)([O]%14%17)[O]%14c%17c(cccc%17[O]%16C)C=[N]%16C(C[O]6[Fe]8%14%16([O]%13C)N=N#N)(C[O]27)CO)C(C[O]4%15)(C[O]15)CO)N=N#N)c1ccccc1)(OC(=[O]3)c1ccccc1)([O]=C(O%10)c1ccccc1)[O]%11C(=[O]%12)c1ccccc1)c1ccccc1)[O]=C(c1ccccc1)O9)CO)N=N#N)[OH]C.CO.CO.CO.CC#N.CC#N
Title of publication	Synthesis, structures, and magnetic properties of a family of 3d-4f [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the connection of inorganic subunits.
Authors of publication	Zhou, Qi; Yang, Fen; Liu, Dan; Peng, Yu; Li, Guanghua; Shi, Zhan; Feng, Shouhua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	4
Pages of publication	1039 - 1046
a	23.567 ± 0.005 Å
b	23.458 ± 0.005 Å
c	29.624 ± 0.006 Å
α	90°
β	121.65 ± 0.03°
γ	90°
Cell volume	13941 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1185
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179925 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/20.	7022020.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 {}'	7022020.cif
89947	2013-11-17	cif/ Adding structures of 7022020, 7022021, 7022022, 7022023, 7022024 via cif-deposit CGI script.	7022020.cif