Crystallography Open Database

Information card for entry 2227342

Preview

Coordinates	2227342.cif
Structure factors	2227342.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetraaquabis(μ~2~-4,4'-bipyridine)dodecakis(μ~2~-2-methylprop-2- enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II)
Formula	C100 H124 N4 O44 Yb4 Zn4
Calculated formula	C100 H124 N4 O44 Yb4 Zn4
SMILES	C1(=[O][Yb]234([O]=C(C(=C)C)O3)([OH2])(O1)[O]=C(C(=C)C)O[Zn]([O]=C(O2)C(=C)C)(OC(=[O]4)C(=C)C)[n]1ccc(cc1)c1cc[n](cc1)[Zn]12OC(C(C)=C)=[O][Yb]34([O]=C(O3)C(=C)C)([O]=C(C(=C)C)O1)([O]=C(C(C)=C)O2)(OC(C(C)=C)=[O][Yb]123([O]=C(C(=C)C)O3)([O]=C(C(C)=C)O[Zn]([n]3ccc(c5cc[n](cc5)[Zn]56[O]=C(C(=C)C)O[Yb]78([O]=C(C(=C)C)O8)([O]=C(C(=C)C)O7)([OH2])([O]=C(O5)C(=C)C)[O]=C(C(=C)C)O6)cc3)([O]=C(C(=C)C)O1)[O]=C(C(C)=C)O2)([O]=C(C(C)=C)O4)[OH2])[OH2])C(=C)C
Title of publication	Tetraaquabis(μ~2~-4,4'-bipyridine)dodecakis(μ~2~-2-methylprop-2-enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II)
Authors of publication	Wu, Bin; Zhao, Chengxin
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1204
a	13.398 ± 0.003 Å
b	14.88 ± 0.003 Å
c	16.408 ± 0.003 Å
α	64.06 ± 0.03°
β	89.55 ± 0.03°
γ	85.54 ± 0.03°
Cell volume	2931.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0426
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2227342.cif 2227342.hkl
181194	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 2/22/73.	2227342.cif 2227342.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.	2227342.cif 2227342.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227342.cif 2227342.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.	2227342.cif 2227342.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227342.cif 2227342.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227342.cif 2227342.hkl
4379	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227342 via cif-deposit CGI script.	2227342.cif