Crystallography Open Database

Information card for entry 4327607

Preview

Coordinates	4327607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Lu N4 O11
Calculated formula	C21 H25 Lu N4 O11
SMILES	[Lu]123456(OC(=O)c7[n]3c(C[N]6(Cc3[n]4c(ccc3)C(=O)O1)Cc1[n]5c(ccc1)C(=O)O2)ccc7)[OH2].O.O.O.O
Title of publication	Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency
Authors of publication	Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; André E. Merbach
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6737 - 6745
a	10.3001 ± 0.0004 Å
b	16.2687 ± 0.0007 Å
c	14.682 ± 0.0006 Å
α	90°
β	102.299 ± 0.001°
γ	90°
Cell volume	2403.79 ± 0.17 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0393
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
179379 (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 4/32/76.	4327607.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327607.cif
61429	2012-07-04	cif/ Adding structures of 4327607 via cif-deposit CGI script.	4327607.cif