Crystallography Open Database

Information card for entry 7013425

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Coordinates	7013425.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 6 (Pd(L)Br)6Br6
Chemical name	Complex 6 [Pd(L)Br]6Br6
Formula	C36 H130 Br12 N18 O20 Pd6
Calculated formula	C36 H130 Br12 N18 O20 Pd6
SMILES	[C@H]12C[C@@H]3CC(C1)[NH2][Pd]1([NH2][C@H]4C[C@@H]([NH2]1)CC([NH2][Pd]1([NH2][C@@H]5C[C@H]([NH2]1)CC([NH2][Pd]1([NH2][C@@H]6C[C@@H](CC(C6)[NH2][Pd]6([NH2][C@@H]7C[C@H]([NH2]6)CC([NH2][Pd]6([NH2][C@H]8C[C@H](CC([NH2][Pd]([NH2]2)([NH2]3)Br)C8)[NH2]6)Br)C7)Br)[NH2]1)Br)C5)Br)C4)Br.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].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	12.4054 ± 0.0002 Å
b	26.6675 ± 0.0005 Å
c	12.8312 ± 0.0002 Å
α	90°
β	90.701 ± 0.001°
γ	90°
Cell volume	4244.51 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
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.	7013425.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013425.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013425.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.	7013425.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013425.cif