Crystallography Open Database

Information card for entry 2018579

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Preview

Coordinates	2018579.cif
Structure factors	2018579.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	poly[μ~2~-aqua-diaqua(2,2'-bipyridyl)(μ~5~- 2-sulfonatobutanedioato)copper(II)sodium(I)]
Formula	C28 H34 Cu2 N4 Na2 O20 S2
Calculated formula	C28 H34 Cu2 N4 Na2 O20 S2
SMILES	[Na+].[Na+].[Cu]12([OH2])([n]3c(c4[n]1cccc4)cccc3)OC(=O)[C@H](S(=O)(=O)[O-])CC(=O)O[Cu]1([OH2])([n]3c(c4[n]1cccc4)cccc3)OC(=O)[C@@H](S(=O)(=O)[O-])CC(=O)O2.O.O.O.O
Title of publication	A one-dimensional heterometallic coordination polymer with a three-dimensional supramolecular framework: poly[μ~2~-aqua-diaqua(2,2'-bipyridyl)(μ~5~-2-sulfonatobutanedioato)copper(II)sodium(I)]
Authors of publication	Fu, Jiang-Hong; Wang, Yu-Ling; Chen, Ying; Hu, Chang-Hui; Tang, Li
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	8
Pages of publication	m209 - m212
a	7.156 ± 0.0005 Å
b	9.8692 ± 0.0006 Å
c	12.9585 ± 0.0008 Å
α	95.853 ± 0.001°
β	90.544 ± 0.001°
γ	95.643 ± 0.001°
Cell volume	905.82 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
223448 (current)	2019-11-07	cif/2 Fixing Z values and formulae	2018579.cif 2018579.hkl
180854	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 2/01/85.	2018579.cif 2018579.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.	2018579.cif 2018579.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018579.cif 2018579.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.	2018579.cif 2018579.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018579.cif 2018579.hkl
65982	2012-09-06	cif/ Adding structures of 2018579 via cif-deposit CGI script.	2018579.cif