Crystallography Open Database

Information card for entry 2017424

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Preview

Coordinates	2017424.cif
Structure factors	2017424.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	dibromido[4-(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)benzoic acid-κ<i>N</i>^1^]zinc(II) dihydrate
Formula	C22 H26 Br2 N6 O6 Zn
Calculated formula	C22 H26 Br2 N6 O6 Zn
SMILES	c1cc(ccc1C(=O)O)n1c(C)[n](nc1C)[Zn]([n]1c(C)n(c2ccc(C(=O)O)cc2)c(n1)C)(Br)Br.O.O
Title of publication	Halogeno(triazolyl)zinc complexes as molecular building blocks for metal‒organic frameworks
Authors of publication	Lincke, Jörg; Lässig, Daniel; Krautscheid, Harald
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	12
Pages of publication	m488 - m490
a	16.1158 ± 0.0012 Å
b	44.425 ± 0.004 Å
c	7.3861 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5288 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180843 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/74.	2017424.cif 2017424.hkl
176760	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.	2017424.cif 2017424.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017424.cif 2017424.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.	2017424.cif 2017424.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017424.cif 2017424.hkl
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	2017424.cif 2017424.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017424.cif 2017424.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).	2017424.cif 2017424.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.	2017424.cif 2017424.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.	2017424.cif 2017424.hkl
960	2010-01-22	hkl/ Adding Fobs data for the recent IUCr structure depositions.	2017424.cif 2017424.hkl
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	2017424.cif