Crystallography Open Database

Information card for entry 7007477

Preview

Coordinates	7007477.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	[Gd.2]Cl3
Chemical name	[Gd.DOTAPh]Cl~3~.8H~2~O
Formula	C48 H82 Cl3 Gd N8 O13
Calculated formula	C48 H82 Cl3 Gd N8 O13
SMILES	[Gd]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(N[C@H](c1ccccc1)C)=[O]7)CC(N[C@H](c1ccccc1)C)=[O]6)CC(N[C@H](c1ccccc1)C)=[O]5)CC(N[C@H](c1ccccc1)C)=[O]4)[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O
Title of publication	On the role of the counter-ion in defining water structure and dynamics: order, structure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes.
Authors of publication	Thompson, Amber L.; Parker, David; Fulton, David A.; Howard, Judith A. K.; Pandya, Shashi U.; Puschmann, Horst; Senanayake, Kanthi; Stenson, Philip A.; Badari, Alessandra; Botta, Mauro; Avedano, Stefano; Aime, Silvio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	47
Pages of publication	5605 - 5616
a	15.285 ± 0.001 Å
b	12.265 ± 0.0008 Å
c	15.5372 ± 0.001 Å
α	90°
β	91.138 ± 0.001°
γ	90°
Cell volume	2912.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7007477.cif
179778	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/74.	7007477.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7007477.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007477.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007477.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7007477.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.	7007477.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007477.cif