Crystallography Open Database

Information card for entry 2016814

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Coordinates	2016814.cif
Structure factors	2016814.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[(carbonato-κ^2^O,O')bis[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^N:N']copper(II) 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
Formula	C29 H38 Cu N8 O8
Calculated formula	C29 H38 Cu N8 O8
SMILES	[Cu]12(OC(=O)O1)([n]1cn(cc1)Cc1ccc(cc1)Cn1cncc1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)([n]1cn(cc1)Cc1ccc(cc1)Cn1cncc1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n]2cc1.n1cn(cc1)Cc1ccc(Cn2cncc2)cc1.n1cn(cc1)Cc1ccc(Cn2cncc2)cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Poly[[sesqui[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>:<i>N</i>'](carbonato-κ^2^<i>O</i>,<i>O</i>')copper(II)] 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
Authors of publication	Dai, Yu-Mei; Tang, En; Huang, Jin-Feng; Yang, Qiu-Yan
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	10
Pages of publication	m349 - m352
a	12.2286 ± 0.0002 Å
b	12.4976 ± 0.0007 Å
c	12.951 Å
α	103.759 ± 0.015°
β	98.726 ± 0.012°
γ	118.767 ± 0.009°
Cell volume	1600.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180837 (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 2/01/68.	2016814.cif 2016814.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.	2016814.cif 2016814.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016814.cif 2016814.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.	2016814.cif 2016814.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016814.cif 2016814.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	2016814.cif 2016814.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016814.cif 2016814.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).	2016814.cif 2016814.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.	2016814.cif 2016814.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.	2016814.cif 2016814.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.	2016814.cif 2016814.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016814.cif 2016814.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2016814.cif 2016814.hkl
601	2009-03-27	Adding CIFs deposited from Acta-Cryst-C-2008_09-12/.	2016814.cif