Crystallography Open Database

Information card for entry 2226271

Preview

Coordinates	2226271.cif
Structure factors	2226271.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Tetra-μ-benzoato-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'; κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>')terbium(III)] benzoic acid disolvate
Formula	C80 H58 N4 O16 Tb2
Calculated formula	C80 H58 N4 O16 Tb2
SMILES	c1ccc2c3[n]1[Tb]14567([O]=C(O1)c1ccccc1)([n]1cccc(cc2)c31)[O]=C([O]4[Tb]123([n]4c8c(ccc4)ccc4ccc[n]1c84)([O]=C(O2)c1ccccc1)([O]=C([O]53)c1ccccc1)([O]=C(O7)c1ccccc1)OC(=[O]6)c1ccccc1)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
Title of publication	Tetra-μ-benzoato-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')terbium(III)] benzoic acid disolvate
Authors of publication	Ooi, Ping Howe; Teoh, Siang Guan; Yeap, Chin Sing; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	m644 - m645
a	9.5264 ± 0.0015 Å
b	12.719 ± 0.002 Å
c	15.061 ± 0.002 Å
α	74.836 ± 0.006°
β	78.345 ± 0.006°
γ	76.242 ± 0.006°
Cell volume	1691.7 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 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	0.0232
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2226271.cif 2226271.hkl
181183	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62.	2226271.cif 2226271.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226271.cif 2226271.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226271.cif 2226271.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2226271.cif 2226271.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226271.cif 2226271.hkl
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2226271.cif 2226271.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2226271.cif 2226271.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226271.cif