Crystallography Open Database

Information card for entry 7030854

Preview

Coordinates	7030854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 N24 O26 Tb2
Calculated formula	C32 H46 N24 O26 Tb2
SMILES	c1(c(O)ccc(c1)/N=N/c1[nH]nnn1)C1=[O][Tb]2(O1)([O]=C(c1c(O)ccc(/N=N/c3[n-]nnn3)c1)O[Tb]1([O]=C(c3c(ccc(c3)/N=N/c3[nH]nnn3)O)O1)([O]=C(c1c(O)ccc(/N=N/c3[n-]nnn3)c1)O2)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O
Title of publication	Syntheses, structures and properties of 5-azotetrazolyl salicylic acid and its dilanthanide complexes.
Authors of publication	Chen, Wen-Bin; Li, Zhi-Xin; Yu, Xin-Wei; Yang, Meng; Qiu, Yan-Xuan; Dong, Wen; Sun, Ya-Qiu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	24
Pages of publication	9090 - 9097
a	9.6491 ± 0.0013 Å
b	11.968 ± 0.0017 Å
c	12.9137 ± 0.0018 Å
α	110.617 ± 0.002°
β	94.603 ± 0.002°
γ	105.596 ± 0.002°
Cell volume	1318.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0238
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
180014 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/08.	7030854.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 {}'	7030854.cif
116244	2014-06-07	cif/ Updating files of 7030851, 7030852, 7030853, 7030854, 7030855, 7030856, 7030857 Original log message: Adding full bibliography for 7030851--7030857.cif.	7030854.cif
113266	2014-05-09	cif/ Adding structures of 7030851, 7030852, 7030853, 7030854, 7030855, 7030856, 7030857 via cif-deposit CGI script.	7030854.cif