Crystallography Open Database

Information card for entry 4320306

4320305 << 4320306 >> 4320307

Preview

Coordinates	4320306.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Tri-(3-methoxysalicylaldehydato)-di-m3-hydroxo-tetraaquo-1kO,2kO,3k2O=20 -di-(h2-nitrato)-trigadolinium(3+)]dinitrato-tetrahydrate.
Formula	C24 H39 Gd3 N4 O31
Calculated formula	C24 H39 Gd3 N4 O31
SMILES	[Gd]123456([O]=Cc7c8[O]1[Gd]19%10%11([OH]3[Gd]3%12([OH]41)([O]2c1c([O]6C)cccc1C=[O]%12)([O]%11c1c([O]3C)cccc1C=[O]9)([OH2])[OH2])([O](c8ccc7)C)([O]=N(=O)O%10)[OH2])([O]=N(=O)O5)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O
Title of publication	A Trinuclear Gadolinium Complex: Structure and Magnetic Properties
Authors of publication	Jean-Pierre Costes; Françoise Dahan; Franck Nicodème
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5285 - 5287
a	12.226 ± 0.0011 Å
b	17.875 ± 0.0012 Å
c	19.1095 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4176.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
179306 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/03.	4320306.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4320306.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320306.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320306.cif
17210	2011-04-05	../uploads/cif-deposit/cod/cif Adding structures of 4320306 via cif-deposit CGI script.	4320306.cif