Crystallography Open Database

Information card for entry 7013421

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Coordinates	7013421.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 1 (Pd(LH)Cl2)Cl
Chemical name	Complex 1 [Pd(LH)Cl2]Cl
Formula	C6 H18 Cl3 N3 O Pd
Calculated formula	C6 H18 Cl3 N3 O Pd
SMILES	[C@H]12C[C@H](CC(C1)[NH3+])[NH2][Pd](Cl)(Cl)[NH2]2.[Cl-].O
Title of publication	Palladium(ii)-based cis,trans-1,3,5-triaminocyclohexane complexes demonstrating a variety of coordination modes and architecturesElectronic supplementary information (ESI) available: A detailed description of the coordinative flexibility of trans-tach. Fig. S1: Diagram defining interplanar angle ? and torsion angle ?. Table S1: interplanar angles ? and torsion angles ? for complexes 1?7. See http://www.rsc.org/suppdata/dt/b3/b307616d/
Authors of publication	Seeber, Georg; Long, De-Liang; Kariuki, Benson M.; Cronin, Leroy
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	23
Pages of publication	4498
a	12.4445 ± 0.0001 Å
b	12.2051 ± 0.0001 Å
c	8.3213 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1263.89 ± 0.02 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179838 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/34.	7013421.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013421.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013421.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.	7013421.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013421.cif