Crystallography Open Database

Information card for entry 2019650

2019649 << 2019650 >> 2019651

Preview

Coordinates	2019650.cif
Structure factors	2019650.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';3:4κ^2^<i>O</i>:<i>O</i>'-tetrakis[μ~3~-(pyridin-2-yl)methanolato-κ^2^<i>N</i>:<i>O</i>]-1:2:4κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;2:3:4κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;1:2:3κ^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>;1:3:4κ^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>-tetracopper(II)]-di-μ~2~-diacetamidato-1:4'κ^2^<i>N</i>^1^:<i>N</i>^5^;3:2'κ^2^<i>N</i>^1^:<i>N</i>^5^] acetonitrile monosolvate]
Formula	C34 H33 Cu4 N11 O8
Calculated formula	C34 H33 Cu4 N11 O8
SMILES	[Cu]1234(N=C=NC#N)[n]5c(cccc5)C[O]54[Cu]467([O]=C(O1)C)[n]1c(cccc1)C[O]17[Cu]78([n]9c(C[O]247)cccc9)(N=C=NC#N)OC(C)=[O][Cu]251([n]1c(C[O]238)cccc1)[N]#CN=C=N[Cu]12(OC(=[O]3)C)([O]45Cc7[n](cccc7)[Cu]3478)[n]3c(cccc3)C[O]13[Cu]145(N=C=NC#[N]6)[n]5c(cccc5)C[O]47[Cu]43([n]3c(C[O]428)cccc3)[O]=C(O1)C.N#CC.N#CC
Title of publication	A one-dimensional coordination polymer with a capped [Cu~4~O~4~] cubane core assembled from 2-(hydroxymethyl)pyridine
Authors of publication	Lv, Hong-Mei; Wang, Su-Na; Li, Da-Cheng; Dou, Jian-Min
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	9
a	10.316 ± 0.001 Å
b	19.7793 ± 0.0019 Å
c	10.6749 ± 0.0011 Å
α	90°
β	118.437 ± 0.002°
γ	90°
Cell volume	1915.3 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
181866 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96.	2019650.cif 2019650.hkl
180864	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 2/01/96.	2019650.cif 2019650.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.	2019650.cif 2019650.hkl
121792	2014-08-09	cif/ hkl/ Adding structures of 2019650 via cif-deposit CGI script.	2019650.cif 2019650.hkl