Crystallography Open Database

Information card for entry 7202606

7202605 << 7202606 >> 7202607

Preview

Coordinates	7202606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H41 Cl2 N O5 P2 Pd S2
Calculated formula	C37 H41 Cl2 N O5 P2 Pd S2
SMILES	c1(ccccc1)[P]1(c2ccccc2)CN(c2cc(ccc2O)C(=O)O)C[P](c2ccccc2)(c2ccccc2)[Pd]1(Cl)Cl.CS(C)=O.CS(C)=O
Title of publication	Hydrogen bonded supramolecular assemblies based on neutral square-planar palladium(ii) complexes
Authors of publication	Smith, Martin B.; Dale, Sophie H.; Coles, Simon J.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.; Horton, Peter N.
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	165
a	12.6157 ± 0.0004 Å
b	31.5085 ± 0.0008 Å
c	9.9021 ± 0.0002 Å
α	90°
β	93.629 ± 0.001°
γ	90°
Cell volume	3928.21 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.0894
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
180357 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/26.	7202606.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202606.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202606.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202606.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202606.cif