Crystallography Open Database

Information card for entry 2102186

Preview

Coordinates	2102186.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	hexa(thiourea)dicopper(I) sulphate monohydrate
Formula	C12 H52 Cu4 N24 O10 S14
Calculated formula	C12 H52 Cu4 N24 O10 S14
SMILES	S(=O)(=O)([O-])[O-].C(N)(=[S]1[Cu]([S]=C(N)N)([S]=C(N)N)[S](=C(N)N)[Cu]([S](=C(N)N)[Cu]([S]([Cu]1([S]=C(N)N)[S]=C(N)N)=C(N)N)([S]=C(N)N)[S]=C(N)N)([S]=C(N)N)[S]=C(N)N)N.O.S(=O)(=O)([O-])[O-].O
Title of publication	X-ray diffraction study of copper(I) thiourea complexes formed in sulfate-containing acid solutions
Authors of publication	Piro, O. E.; Piatti, R. C. V.; Bolzán, A. E.; Salvarezza, R. C.; Arvia, A. J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	993 - 997
a	11.079 ± 0.002 Å
b	11.262 ± 0.001 Å
c	12.195 ± 0.002 Å
α	64.843 ± 0.01°
β	76.119 ± 0.01°
γ	66.059 ± 0.01°
Cell volume	1254.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for all reflections	0.0676
Weighted residual factors for significantly intense reflections	0.0646
Goodness-of-fit parameter for all reflections	1.08
Goodness-of-fit parameter for significantly intense reflections	1.094
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
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2102186.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.	2102186.cif
131931	2015-02-17	cif/2/10/21/ (antanas@koala.ibt.lt) Removed typo symbols ('=') from CIF 2102186.	2102186.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102186.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102186.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102186.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).	2102186.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.	2102186.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.	2102186.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102186.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102186.cif