Crystallography Open Database

Information card for entry 2103549

Preview

Coordinates	2103549.cif
Original IUCr paper	HTML

Structure parameters

Common name	[Co(trien)(L-ile)]I2.H2O
Chemical name	(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diiodide monohydrate
Formula	C12 H32 Co I2 N5 O3
Calculated formula	C12 H32 Co I2 N5 O3
SMILES	[Co]1234([NH2]CC[NH]1CC[NH]2CC[NH2]3)[NH2][C@H](C(=O)O4)[C@@H](C)CC.[I-].[I-].O
Title of publication	Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes
Authors of publication	Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan
Journal of publication	Acta Crystallographica Section B
Year of publication	2001
Journal volume	57
Journal issue	1
Pages of publication	45 - 53
a	10.053 ± 0.002 Å
b	11.54 ± 0.002 Å
c	18.664 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2165.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0383
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
189124 (current)	2016-12-14	cif/2 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms.	2103549.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103549.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103549.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103549.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103549.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2103549.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2103549.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2103549.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.	2103549.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	2103549.cif
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103549.cif