Crystallography Open Database

Information card for entry 2231498

Preview

Coordinates	2231498.cif
Structure factors	2231498.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis(μ-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'; κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[(1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato- κ^2^<i>O</i>,<i>O</i>')terbium(III)]
Formula	C78 H70 N4 O18 Tb2
Calculated formula	C78 H70 N4 O18 Tb2
SMILES	c1(ccccc1)O[C@@H](C1=[O][Tb]23456([n]7cccc8ccc9ccc[n]3c9c78)([O]=C([C@H](Oc3ccccc3)C)O[Tb]378([O]=C([C@H](C)Oc9ccccc9)O8)([n]8cccc9ccc%10ccc[n]3c%10c89)([O]=C(O4)[C@@H](Oc3ccccc3)C)([O]=C([O]27)[C@H](Oc2ccccc2)C)[O]6C(=[O]5)[C@@H](Oc2ccccc2)C)O1)C
Title of publication	Tetrakis(μ-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')terbium(III)]
Authors of publication	Shen, Jin-Bei; Liu, Jia-Lu; Zhao, Guo-Liang
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	m1234
a	11.4747 ± 0.0003 Å
b	25.813 ± 0.0008 Å
c	13.853 ± 0.0003 Å
α	90°
β	120.585 ± 0.002°
γ	90°
Cell volume	3532.35 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0562
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
181236 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14.	2231498.cif 2231498.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231498.cif 2231498.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231498.cif 2231498.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.	2231498.cif 2231498.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231498.cif 2231498.hkl
27627	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231498 via cif-deposit CGI script.	2231498.cif