Crystallography Open Database

Information card for entry 2018615

2018614 << 2018615 >> 2018616

Preview

Coordinates	2018615.cif
Structure factors	2018615.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{4'-[4-(methylsulfanyl)phenyl]- 4,2':6',4''-terpyridine-κ<i>N</i>^1^}zinc(II)
Formula	C54 H48 N6 O4 S2 Zn
Calculated formula	C54 H48 N6 O4 S2 Zn
SMILES	c1c[n](ccc1c1cc(cc(n1)c1ccncc1)c1ccc(SC)cc1)[Zn]12([O]=C(C)C=C(C)O1)([n]1ccc(cc1)c1cc(cc(n1)c1ccncc1)c1ccc(SC)cc1)[O]=C(C)C=C(C)O2
Title of publication	Monodentate and bridging behaviour of the sulfur-containing ligand 4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine in two discrete zinc(II) complexes with acetylacetonate
Authors of publication	Granifo, Juan; Gaviño, Rubén; Freire, Eleonora; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	10
Pages of publication	m269 - m274
a	26.6479 ± 0.0007 Å
b	10.7706 ± 0.0003 Å
c	16.4983 ± 0.0005 Å
α	90°
β	99.187 ± 0.003°
γ	90°
Cell volume	4674.5 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018615.cif 2018615.hkl
180855	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86.	2018615.cif 2018615.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018615.cif 2018615.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018615.cif 2018615.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.	2018615.cif 2018615.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2018615.cif 2018615.hkl
69733	2012-12-21	cif/ Adding structures of 2018615, 2018616 via cif-deposit CGI script.	2018615.cif