Crystallography Open Database

Information card for entry 1100147

Preview

Coordinates	1100147.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrakis(2,2'-bipyridine-N,N')-dichloro-bis(mu!3$-hydroxo) -bis(mu!2$-hydroxo)-tetracopper(II) dichloride hexahydrate
Formula	C40 H48 Cl4 Cu4 N8 O10
Calculated formula	C40 H48 Cl4 Cu4 N8 O10
SMILES	[Cu]123([n]4c(c5[n]3cccc5)cccc4)[OH][Cu]3(Cl)([OH]1[Cu]14([n]5c(c6[n]4cccc6)cccc5)[OH][Cu]4(Cl)([OH]21)[n]1ccccc1c1[n]4cccc1)[n]1ccccc1c1[n]3cccc1.[Cl-].[Cl-].O.O.O.O.O.O
Title of publication	An X-Ray Study of the Crystal Structure of a new stepped- cubane tetranuclear copper(II) compound, [Cu~4~(μ~2~-OH) ~2~(μ~3~-OH)~2~Cl~2~(bipy)~4~]Cl~2~.6H~2~O
Authors of publication	Carballo, Rosa; Vazquez-Lopez, Ezequiel M.; Garcia-Martinez, Emilia; Covelo, Berta; Castineiras, Alfonso
Journal of publication	Z. Anorg. Allg. Chem.
Year of publication	2002
Journal volume	628
Pages of publication	907 - 908
a	9.2608 ± 0.001 Å
b	10.3755 ± 0.0011 Å
c	12.9865 ± 0.0014 Å
α	85.76 ± 0.002°
β	75.915 ± 0.002°
γ	73 ± 0.002°
Cell volume	1157.4 ± 0.2 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	0.1255
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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
198667 (current)	2017-07-12	cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1100147, 1101109, 1101141, 1500018, 1504625, 1505017, 1540032, 1540033, 1541802, 1541825, 1541826, 1541827, 1541865, 1541877.	1100147.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100147.cif
171452	2015-12-11	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1.	1100147.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100147.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100147.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100147.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1100147.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.	1100147.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/'	1100147.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100147.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.	1100147.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)	1100147.cif