Crystallography Open Database

Information card for entry 4303017

Preview

Coordinates	4303017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H65 N24 O14 Tb3 Zn2
Calculated formula	C60 H65 N24 O14 Tb3 Zn2
SMILES	[Tb]1234567([OH]8[Tb]9%10%11%12%13([OH]1[Tb]18%14%15([N](=Cc8cccc([O]6C)c8[O]71)CC[N]%14=Cc1cccc([O]9C)c1[O]%10%15)(N=N#N)N=N#N)([N]2=N#N)[O]1(C)[Zn]267([N](=Cc8cccc1c8[O]%126)CC[N]2=Cc1cccc([O]%11C)c1[O]%137)N=N#N)[O]1(C)[Zn]267([N](=Cc8cccc1c8[O]36)CC[N]2=Cc1cccc([O]5C)c1[O]47)N=N#N.N#CC.N#CC.N#CC
Title of publication	Salen-Based [Zn2Ln3] Complexes with Fluorescence and Single-Molecule-Magnet Properties
Authors of publication	Carolyn E. Burrow; Tara J. Burchell; Po-Heng Lin; Fatemah Habib; Wolfgang Wernsdorfer; Rodolphe Clérac; Muralee Murugesu
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8051 - 8053
a	12.249 ± 0.008 Å
b	16.261 ± 0.011 Å
c	18.974 ± 0.013 Å
α	83.606 ± 0.009°
β	77.265 ± 0.009°
γ	69.919 ± 0.008°
Cell volume	3460 ± 4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179068 (current)	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 4/30/30.	4303017.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 {}'	4303017.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303017.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303017.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303017.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303017.cif