Crystallography Open Database

Information card for entry 7026776

Preview

Coordinates	7026776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 Cd3 N6 O26 S4
Calculated formula	C24 H48 Cd3 N6 O26 S4
SMILES	C1COCC[O]2CC[S]3[Cd]4562(ON(=[O]4)=O)[S]1CC[O]6CC[O]5CC3.N1(=[O][Cd]234(O1)([O]=N(=O)O2)(ON(=[O]3)=O)ON(=O)=[O]4)=O.C1COCC[O]2CC[S]3CC[O]4CC[O]5CC[S]1[Cd]12345ON(=[O]1)=O
Title of publication	Preparation and characterisation of divalent hard and soft metal (M = Ca, Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6: structural versatility.
Authors of publication	Park, In-Hyeok; Park, Ki-Min; Lee, Shim Sung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	40
Pages of publication	9696 - 9704
a	15.887 ± 0.005 Å
b	26.686 ± 0.009 Å
c	10.632 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4508 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179973 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026776.cif
93596	2014-01-13	cif/ Adding structures of 7026770, 7026771, 7026772, 7026773, 7026774, 7026775, 7026776, 7026777, 7026778, 7026779, 7026780 via cif-deposit CGI script.	7026776.cif