Crystallography Open Database

Information card for entry 4348959

Preview

Coordinates	4348959.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Poly{[tetracosaaquadodeca(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''') dodeca(mu-5-cyanoisophtalato-kO:kO'')octa(mu4-oxide)dotriacontazinc(II)] dodecakis(dimethylformamide)}
Formula	C252 H204 N36 O140 Zn32
Calculated formula	C216 H72 N24 O128 Zn32
SMILES	[OH2]123[Zn]4([OH2])OC(=O)c5cc(cc(c5)C#N)C(=O)O[Zn]5([O]67[Zn]8([OH2])OC(=O)c9cc(cc(c9)C#N)C(=O)O[Zn]9([O]%10%11[Zn]%12([OH2])OC(=O)c%13cc(cc(c%13)C#N)C(=O)O[Zn]%13([O]%14%15[Zn]%16([OH2])OC(=O)c%17cc(cc(c%17)C#N)C(=O)O[Zn]2([OH2])[O]=C2c%17cc(cc(c%17)C#N)C(=[O][Zn]%177[O]=C(c7cc(cc(C#N)c7)C7=[O][Zn]%18%19[O]%20%21[Zn]([OH2])(OC(=O)c%22cc(cc(c%22)C#N)C(=O)O[Zn]%22([O]%23%24[Zn]%25([OH2])OC(=O)c%26cc(cc(c%26)C#N)C(=O)O[Zn]%26([O]%27%28[Zn]%29([OH2])OC(=O)c%30cc(cc(c%30)C#N)C(=O)O[Zn]%30([O]%31%32[Zn]%33([OH2])OC(=O)c%34cc(cc(c%34)C#N)C(=O)O[Zn]%20([OH2])[O]=C(c%20cc(cc(c%20)C#N)C(=[O][Zn]%20%24[O]=C(c%24cc(cc(C#N)c%24)C(=[O][Zn]1(O2)[O]=C1c2cc(cc(c2)C#N)C2=[O][Zn]%24%15[O]=C(c%15cc(cc(C#N)c%15)C(=[O][Zn]%27([O]=C(c%15cc(cc(c%15)C#N)C(=[O][Zn]%15%32[O]=C(c%27cc(cc(C#N)c%27)C(=[O][Zn]%10([O]=C(c%10cc(cc(c%10)C#N)C(=[O]%24)O%16)O9)[O]=C9c%10cc(cc(c%10)C#N)C(O%17)=[O][Zn]6([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]%21([OH2])[O]=C(c6cc(cc(c6)C#N)C(O%15)=[O][Zn]%31([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]%11([OH2])O9)O%19)O%12)O%30)O%33)O%26)[O]=C(c6cc(cc(c6)C#N)C(O%20)=[O][Zn]%23([OH2])OC(=O)c6cc(cc(c6)C#N)C(=O)O[Zn]3([OH2])O1)O[Zn]%28([OH2])OC(=O)c1cc(cc(c1)C#N)C(=O)O[Zn]%14([OH2])O2)O%29)O%13)O4)O%22)O%25)O%18)[OH2])[OH2])[OH2])O7)O5)O8)[OH2])[OH2])[OH2]
Title of publication	Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
Authors of publication	Seco, Jose M.; Oyarzabal, Itziar; Pérez-Yáñez, Sonia; Cepeda, Javier; Rodríguez-Diéguez, Antonio
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	11230 - 11248
a	32.767 ± 0.002 Å
b	32.767 ± 0.002 Å
c	32.767 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	35181 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	202
Hermann-Mauguin space group symbol	F m -3
Hall space group symbol	-F 2 2 3
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
233511 (current)	2019-11-23	cif/ Adding structures of 4348959 via cif-deposit CGI script.	4348959.cif