Crystallography Open Database

Information card for entry 2231155

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Structure parameters

Chemical name	Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis{[2-methylsulfanyl- 4-(pyridin-4-yl-κ<i>N</i>)pyrimidine]copper(II)}(<i>Cu—Cu</i>)
Formula	C28 H30 Cu2 N6 O8 S2
Calculated formula	C28 H30 Cu2 N6 O8 S2
SMILES	c1c[n](ccc1c1ccnc(n1)SC)[Cu]1234[O]=C(O[Cu]4([n]4ccc(c5ccnc(n5)SC)cc4)([O]=C(O3)C)(OC(=[O]2)C)[O]=C(O1)C)C
Title of publication	Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis{[2-methylsulfanyl-4-(pyridin-4-yl-κ<i>N</i>)pyrimidine]copper(II)}(<i>Cu{—</i>Cu})
Authors of publication	Zhu, Hai-Bin; Yang, Wen-Na
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1168
a	15.192 ± 0.002 Å
b	13.003 ± 0.002 Å
c	8.6108 ± 0.0013 Å
α	90°
β	103.781 ± 0.002°
γ	90°
Cell volume	1652 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0408
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2231155.cif 2231155.hkl
181233	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 2/23/11.	2231155.cif 2231155.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.	2231155.cif 2231155.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231155.cif 2231155.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.	2231155.cif 2231155.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231155.cif 2231155.hkl
27063	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231155 via cif-deposit CGI script.	2231155.cif