Crystallography Open Database

Information card for entry 7012347

Preview

Coordinates	7012347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 N8 O29 Re6
Calculated formula	C36 H60 N8 O29 Re6
SMILES	[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].N12CC[NH2+]Cc3cccc(c3)C[NH2+]CCN(CC[NH2+]Cc3cccc(C[NH2+]CC1)c3)CC[NH2+]Cc1cccc(C[NH2+]CC2)c1.O.O.O.O.O
Title of publication	Towards promising oxoanion extractants: azacages and open-chain counterparts
Authors of publication	David Farrell; Karsten Gloe; Kerstin Gloe; Gudrun Goretzki; Vickie McKee; Jane Nelson; Mark Nieuwenhuyzen; Ibolya Pál; Holger Stephan; Raewyn M. Town; Kathrin Wichmann
Journal of publication	Dalton Trans.
Year of publication	2003
Journal issue	10
Pages of publication	1961 - 1968
a	14.8844 ± 0.001 Å
b	12.5582 ± 0.0008 Å
c	16.5916 ± 0.0011 Å
α	90°
β	112.729 ± 0.001°
γ	90°
Cell volume	2860.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179827 (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 7/01/23.	7012347.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012347.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012347.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.	7012347.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012347.cif