Crystallography Open Database

Information card for entry 2229854

Preview

Coordinates	2229854.cif
Structure factors	2229854.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Poly[<i>N,N'</i>-Bis(5-bromosalicylidene)-1,4-butanediamine copper(II)]
Chemical name	<i>catena</i>-Poly[copper(II)-{μ~3~-4,4'-dibromo-2,2'-[butane-1,4- diylbis(nitrilomethanylylidene)]diphenolato- κ^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>':<i>O</i>'}]
Formula	C18 H16 Br2 Cu N2 O2
Calculated formula	C18 H16 Br2 Cu N2 O2
SMILES	[Cu]123Oc4ccc(Br)cc4C=[N]2CCCC[N]2[Cu]45(Oc6ccc(cc6C=2)Br)[O](c2ccc(cc2C=[N]4CCCC[N]3=Cc2c(ccc(c2)Br)O1)Br)[Cu]123[O]5c4ccc(Br)cc4C=[N]2CCCC[N]2[Cu]4(Oc5ccc(cc5C=2)Br)Oc2ccc(cc2C=[N]4CCCC[N]3=Cc2c(ccc(c2)Br)O1)Br
Title of publication	<i>catena</i>-Poly[copper(II)-{μ~3~-4,4'-dibromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato-κ^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>':<i>O</i>'}]
Authors of publication	Kargar, Hadi; Kia, Reza
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	m499 - m500
a	24.0964 ± 0.0009 Å
b	10.5885 ± 0.0003 Å
c	15.3528 ± 0.0005 Å
α	90°
β	117.354 ± 0.003°
γ	90°
Cell volume	3479.2 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
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	0.0621
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
181219 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98.	2229854.cif 2229854.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229854.cif 2229854.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229854.cif 2229854.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.	2229854.cif 2229854.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229854.cif 2229854.hkl
19531	2011-05-17	hkl/2/ Adding Fobs data for the latest IUCr deposition.	2229854.cif 2229854.hkl
19332	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 2229854 via cif-deposit CGI script.	2229854.cif