Crystallography Open Database

Information card for entry 2013411

2013410 << 2013411 >> 2013412

Preview

Coordinates	2013411.cif
Original IUCr paper	HTML

Structure parameters

Formula	C28 H36 Ca F6 N8 O12 S2
Calculated formula	C28 H36 Ca F6 N8 O12 S2
SMILES	[Ca]([OH]C)([OH]C)([OH]C)([OH]C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O=C(Nc1ccncc1)Nc1ccncc1.O=C(Nc1ccncc1)Nc1ccncc1
Title of publication	Hydrogen bonding in calcium‒trifluoromethanesulfonate‒1,3-di-4-pyridylurea‒methanol (1/2/2/4)
Authors of publication	M. Barboiu; A. van der Lee
Journal of publication	Acta Crystallographica Section C
Year of publication	2003
Journal volume	59
Journal issue	9
Pages of publication	m366 - m368
a	9.157 ± 0.001 Å
b	9.768 ± 0.001 Å
c	11.366 ± 0.002 Å
α	98.95 ± 0.01°
β	97.14 ± 0.01°
γ	94.03 ± 0.01°
Cell volume	992.3 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	0.695
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2013411.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2013411.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2013411.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2013411.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).	2013411.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.	2013411.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.	2013411.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.	2013411.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/'	2013411.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2013411.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.	2013411.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)	2013411.cif