Crystallography Open Database

Information card for entry 4506815

Preview

Coordinates	4506815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Cl2 O4 Pd S2
Calculated formula	C22 H28 Cl2 O4 Pd S2
SMILES	[Pd]1([S]2Cc3c(OCCOc4c(C[S]1CCOCCOCC2)cccc4)cccc3)(Cl)Cl
Title of publication	Assembly of Soft Metal Complexes of an O4S2-Macrocycle Displaying Endocyclic Monomer, Dumbbell-Like Dimer, and Endo-/Exocyclic Polymer Structures
Authors of publication	Ju, Huiyeong; Lee, Shim Sung
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	10
Pages of publication	4972
a	13.6967 ± 0.0003 Å
b	8.7888 ± 0.0002 Å
c	20.5805 ± 0.0005 Å
α	90°
β	103.447 ± 0.001°
γ	90°
Cell volume	2409.51 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0296
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179604 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506815.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506815.cif
71830	2013-01-21	cif/ Adding structures of 4506813, 4506814, 4506815, 4506816, 4506817, 4506818, 4506819, 4506820 via cif-deposit CGI script.	4506815.cif