Crystallography Open Database

Information card for entry 2237559

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Coordinates	2237559.cif
Structure factors	2237559.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-μ-sulfato] dimethylformamide disolvate]
Formula	C21 H23 Cu N5 O8 S
Calculated formula	C21 H23 Cu N5 O8 S
SMILES	[Cu]12([n]3ccc(NC(=O)c4cccc(c4)C(=O)Nc4cc[n](cc4)[Cu]([n]4ccc(NC(=O)c5cccc(c5)C(=O)Nc5cc[n]1cc5)cc4)OS(=O)(=O)[O-])cc3)(OS(=O)(=O)O[Cu]1([n]3ccc(NC(=O)c4cccc(c4)C(=O)Nc4cc[n](cc4)[Cu]([n]4ccc(NC(=O)c5cccc(c5)C(=O)Nc5cc[n]1cc5)cc4)OS(=O)(=O)[O-])cc3)OS(=O)(=O)O2)[OH2].N(C=O)(C)C.N(C=O)(C)C.O.N(C=O)(C)C.O.N(C=O)(C)C.O
Title of publication	<i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-μ-sulfato] dimethylformamide disolvate]
Authors of publication	Zhang, Er-Peng; Wang, Li-Ping; Wang, Yu-Fei
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	m150 - m151
a	10.389 ± 0.002 Å
b	11.092 ± 0.001 Å
c	12.105 ± 0.002 Å
α	63.47 ± 0.03°
β	79.75 ± 0.02°
γ	71.08 ± 0.03°
Cell volume	1179.7 ± 0.5 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	0.0643
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
181297 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75.	2237559.cif 2237559.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237559.cif 2237559.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237559.cif 2237559.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237559.cif 2237559.hkl
78860	2013-04-02	cif/ Adding structures of 2237559 via cif-deposit CGI script.	2237559.cif