Crystallography Open Database

Information card for entry 2238915

Preview

Coordinates	2238915.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[(μ~2~-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>')bis{μ~2~-<i>N</i>-[2-(2-hydroxybenzoyl)carbamothioyl]acetamidato-κ^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>S</i>}bis(nitrato-κ^2^<i>O</i>,<i>O</i>')dicadmium] dimethylformamide tetrasolvate]
Formula	C42 H56 Cd2 N14 O16 S2
Calculated formula	C42 H56 Cd2 N14 O16 S2
SMILES	[Cd]1234(ON(=[O]2)=O)(SC2NC(C)=[O][Cd]56(ON(=[O]6)=O)(SC(NC(=[O]3)C)=[N]4NC(=[O]1)c1c(O)cccc1)([O]=C(N[N]=25)c1c(O)cccc1)[n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1cc[n](cc1)[Cd]1234(ON(=[O]4)=O)SC4NC(C)=[O][Cd]56(ON(=[O]5)=O)(SC(NC(=[O]2)C)=[N]1NC(=[O]3)c1c(O)cccc1)[O]=C(N[N]=46)c1c(O)cccc1.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Poly[[(μ~2~-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>')bis{μ~2~-<i>N</i>-[2-(2-hydroxybenzoyl)carbamothioyl]acetamidato-κ^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>S</i>}bis(nitrato-κ^2^<i>O</i>,<i>O</i>')dicadmium] dimethylformamide tetrasolvate]
Authors of publication	You, Ming-Hua; Li, Fo-Jun; Yang, Xiao-Ping; Lin, Xu-Xiang; Ye, Hua-Yan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m647 - m648
a	13.831 ± 0.003 Å
b	15.28 ± 0.003 Å
c	14.363 ± 0.003 Å
α	90°
β	110.55 ± 0.03°
γ	90°
Cell volume	2842.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0637
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.276
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	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.	2238915.cif
92320	2014-01-12	cif/ Adding structures of 2238915 via cif-deposit CGI script.	2238915.cif