Crystallography Open Database

Information card for entry 4300193

Preview

Coordinates	4300193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H36 N15 Nd O15
Calculated formula	C9 H30 N15 Nd O15
SMILES	[Nd]1234(OC(=O)O1)(OC(=O)O2)(OC(=O)O3)([OH2])OC(O4)=O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O
Title of publication	Single Crystal and Solution Complex Structure of Nd(CO3)45-. The First Characterization of a Mononuclear Lanthanide(III) Carbonato Complex
Authors of publication	Wolfgang Runde; Mary P. Neu; Craig Van Pelt; Brian L. Scott
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1050 - 1051
a	21.4717 ± 0.001 Å
b	6.8615 ± 0.0003 Å
c	18.8797 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2781.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
120081 (current)	2014-07-12	Adding DOIs to range 4/30 structures.	4300193.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300193.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300193.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.	4300193.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300193.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4300193.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300193.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300193.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300193.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300193.cif