Crystallography Open Database

Information card for entry 2231364

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Coordinates	2231364.cif
Structure factors	2231364.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis[μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene- κ^2^<i>N</i>:<i>N</i>']tetrakis(μ-methanolato-κ^2^<i>O</i>:<i>O</i>)bis(μ- perchlorato-κ^2^<i>O</i>:<i>O</i>')tetracopper(II) bis(perchlorate)
Formula	C52 H60 Cl4 Cu4 N8 O28
Calculated formula	C52 H60 Cl4 Cu4 N8 O28
SMILES	C12c3ccc(cc3)C3=[N](CCO3)[Cu]345([N]6=C(OCC6)c6ccc(C7=[N](CCO7)[Cu]78([N]=1CCO2)[O](C)[Cu]1([O]7C)(OCl(=[O]8)(=O)=O)[N]2=C(c7ccc(C8=[N](CCO8)[Cu]([N]8=C(OCC8)c8ccc(cc8)C8=[N]1CCO8)([O]3C)[O]4C)cc7)OCC2)cc6)OCl(=[O]5)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Tetrakis[μ-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-κ^2^<i>N</i>:<i>N</i>']tetrakis(μ-methanolato-κ^2^<i>O</i>:<i>O</i>)bis(μ-perchlorato-κ^2^<i>O</i>:<i>O</i>')tetracopper(II) bis(perchlorate)
Authors of publication	Yeh, Chun-Wei; Huang, Fu-Chang; Jong, Ay; Suen, Maw-Cherng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1080 - m1081
a	8.3508 ± 0.0008 Å
b	16.982 ± 0.0018 Å
c	22.337 ± 0.002 Å
α	90°
β	93.936 ± 0.002°
γ	90°
Cell volume	3160.2 ± 0.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
181235 (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 2/23/13.	2231364.cif 2231364.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.	2231364.cif 2231364.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231364.cif 2231364.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.	2231364.cif 2231364.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231364.cif 2231364.hkl
27281	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231364 via cif-deposit CGI script.	2231364.cif