Crystallography Open Database

Information card for entry 2231640

Preview

Coordinates	2231640.cif
Structure factors	2231640.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-2-phenoxypropionato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')bis(2-phenoxypropionato- κ^2^<i>O</i>,<i>O</i>')samarium(III)]
Formula	C78 H70 N4 O18 Sm2
Calculated formula	C78 H70 N4 O18 Sm2
SMILES	C1(=[O][Sm]234([n]5cccc6ccc7ccc[n]3c7c56)([O]=C(O4)[C@H](Oc3ccccc3)C)([O]=C([C@H](Oc3ccccc3)C)O[Sm]345([O]=C([C@@H](C)Oc6ccccc6)O3)([n]3cccc6ccc7ccc[n]4c7c36)([O]=C(O5)[C@@H](Oc3ccccc3)C)[O]=C(O2)[C@@H](Oc2ccccc2)C)O1)[C@@H](Oc1ccccc1)C
Title of publication	Bis(μ-2-phenoxypropionato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(2-phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')samarium(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	m1319
a	11.3589 ± 0.0006 Å
b	12.2144 ± 0.0006 Å
c	14.1282 ± 0.0008 Å
α	99.111 ± 0.003°
β	91.116 ± 0.003°
γ	114.381 ± 0.003°
Cell volume	1754.98 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0334
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
181238 (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 2/23/16.	2231640.cif 2231640.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.	2231640.cif 2231640.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231640.cif 2231640.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.	2231640.cif 2231640.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231640.cif 2231640.hkl
27770	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231640 via cif-deposit CGI script.	2231640.cif