Crystallography Open Database

Information card for entry 2018913

2018912 << 2018913 >> 2018914

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Structure parameters

Chemical name	<i>catena</i>-poly[[copper(II)-bis[μ-3-carboxy-5-[(imidazol-1-yl)methyl]benzoato]] dimethylformamide disolvate]
Formula	C30 H32 Cu N6 O10
Calculated formula	C30 H32 Cu N6 O10
SMILES	[Cu]1(OC(=O)c2cc(C(=O)O)cc(c2)Cn2ccc[n](c2)[Cu]OC(=O)c2cc(C(=O)O)cc(c2)Cc2c[n]1cc2)(OC(=O)c1cc(C(=O)O)cc(c1)Cn1cncc1)[n]1cn(Cc2cc(cc(C(=O)[O-])c2)C(=O)O)cc1.O=CN(C)C.O=CN(C)C
Title of publication	A one-dimensional coordination polymer of 5-[(imidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid with Cu^II^ cations
Authors of publication	Patra, Ranjan; Goldberg, Israel
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	344 - 347
a	7.5555 ± 0.0001 Å
b	21.9603 ± 0.0005 Å
c	9.8497 ± 0.0002 Å
α	90°
β	105.259 ± 0.0009°
γ	90°
Cell volume	1576.66 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180858 (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 2/01/89.	2018913.cif 2018913.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.	2018913.cif 2018913.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.	2018913.cif 2018913.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018913.cif 2018913.hkl
85399	2013-05-07	cif/ Adding structures of 2018913, 2018914 via cif-deposit CGI script.	2018913.cif