Crystallography Open Database

Information card for entry 2104010

Preview

Coordinates	2104010.cif
Structure factors	2104010.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C30 H22 N4 O8
Calculated formula	C30 H22 N4 O8
SMILES	c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1
Title of publication	Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl
Authors of publication	Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	6
Pages of publication	794 - 801
a	7.3561 ± 0.0002 Å
b	9.5856 ± 0.0002 Å
c	10.1478 ± 0.0003 Å
α	65.203 ± 0.002°
β	72.699 ± 0.003°
γ	77.099 ± 0.003°
Cell volume	616.16 ± 0.03 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.3102 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180900 (current)	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/40.	2104010.cif 2104010.hkl
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.	2104010.cif 2104010.hkl
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2104010.cif 2104010.hkl
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2104010.cif 2104010.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104010.cif 2104010.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2104010.cif 2104010.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104010.cif 2104010.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104010.cif 2104010.hkl
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).	2104010.cif 2104010.hkl
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.	2104010.cif 2104010.hkl
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.	2104010.cif 2104010.hkl
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.	2104010.cif 2104010.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2104010.cif 2104010.hkl
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2104010.cif