Crystallography Open Database

Information card for entry 7201821

7201820 << 7201821 >> 7201822

Preview

Coordinates	7201821.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hexaacetobis(N,N_,N__-tris(6-methyl-2-pyridyl) benzene-1,3,5- tricarboxamide)dipalladium(ii)
Chemical name	hexaacetobis{N,N_,N__-tris(6-methyl-2-pyridyl) benzene-1,3,5-tricarboxamide}dipalladium(II)
Formula	C66 H66 N12 O18 Pd3
Calculated formula	C66 H66 N12 O18 Pd3
SMILES	c1(cccc2[n]1[Pd](OC(=O)C)([n]1c(cccc1NC(=O)c1cc3C(=O)Nc4[n](c(ccc4)C)[Pd]([n]4c(cccc4NC(=O)c4cc(C(=O)N2)cc(C(=O)Nc2cccc(C)[n]2[Pd]([n]2c(cccc2NC(=O)c(c3)c1)C)(OC(=O)C)OC(=O)C)c4)C)(OC(=O)C)OC(=O)C)C)OC(=O)C)C
Title of publication	Flattened trigonal bipyramidal coordination assembly with trans geometry
Authors of publication	Westcott, Aleema; Fisher, Julie; Harding, Lindsay P.; Hardie, Michaele J.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	276
a	22.9258 ± 0.0008 Å
b	22.9258 ± 0.0008 Å
c	19.46 ± 0.0007 Å
α	90 ± 0.002°
β	90 ± 0.002°
γ	120 ± 0.002°
Cell volume	8857.7 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1454
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.2838
Weighted residual factors for all reflections included in the refinement	0.346
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
180349 (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 7/20/18.	7201821.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201821.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201821.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.	7201821.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201821.cif