Crystallography Open Database

Information card for entry 2016989

2016988 << 2016989 >> 2016990

Preview

Coordinates	2016989.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	bis{μ-3,3'-[1,3,4-thiadiazole-2,5- diyldi(thiomethylene)]dibenzoato}bis[(<i>N</i>,<i>N</i>- dimethylformamide)zinc(II)]
Formula	C42 H38 N6 O10 S6 Zn2
Calculated formula	C42 H38 N6 O10 S6 Zn2
SMILES	C12c3cccc(c3)CSc3nnc(s3)SCc3cc(ccc3)C3=[O][Zn]45([O]=1)([O]=CN(C)C)OC1c6cccc(c6)CSc6nnc(SCc7cccc(c7)C(=[O][Zn]5(O2)(O3)([O]=1)[O]=CN(C)C)O4)s6
Title of publication	Two bicyclic dinuclear complexes generated from 3,3'-[1,3,4-thiadiazole-2,5-diyldi(thiomethylene)]dibenzoic acid (<i>L</i>) and dimethylformamide (DMF): [Cu(<i>L</i>)(DMF)]~2~ and [Zn(<i>L</i>)(DMF)]~2~
Authors of publication	Wang, Ping; Ma, Jian-Ping; Li, Xiao-Yan; Huang, Ru-Qi; Dong, Yu-Bin
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	2
Pages of publication	m78 - m81
a	11.086 ± 0.0013 Å
b	11.2252 ± 0.0013 Å
c	18.44 ± 0.002 Å
α	90°
β	93.169 ± 0.002°
γ	90°
Cell volume	2291.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0835
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
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.	2016989.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016989.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016989.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016989.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).	2016989.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.	2016989.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.	2016989.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.	2016989.cif
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2016989.cif