Crystallography Open Database

Information card for entry 2018122

2018121 << 2018122 >> 2018123

Preview

Coordinates	2018122.cif
Structure factors	2018122.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[(di-2-pyridylamine- κ^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)]-μ-benzene- 1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] monohydrate]
Formula	C18 H15 Cu N3 O5
Calculated formula	C18 H15 Cu N3 O5
SMILES	[Cu]12(OC(=[O]1)c1cccc(c1)C(=O)[O-])([n]1ccccc1Nc1[n]2cccc1)OC(=O)c1cccc(C2=[O][Cu]3([n]4c(Nc5[n]3cccc5)cccc4)O2)c1.O.O
Title of publication	<i>catena</i>-Poly[[[(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] monohydrate], a zigzag coordination polymer with strong π‒π interactions
Authors of publication	Rogan, Jelena; Poleti, Dejan; Karanović, Ljiljana
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	m230 - m233
a	23.2351 ± 0.0011 Å
b	11.7216 ± 0.0004 Å
c	13.7825 ± 0.0007 Å
α	90°
β	115.285 ± 0.006°
γ	90°
Cell volume	3394.1 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180850 (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 2/01/81.	2018122.cif 2018122.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.	2018122.cif 2018122.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018122.cif 2018122.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.	2018122.cif 2018122.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018122.cif 2018122.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2018122.cif 2018122.hkl
22869	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2018122 via cif-deposit CGI script.	2018122.cif