Crystallography Open Database

Information card for entry 1551365

Preview

Coordinates	1551365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C390 H330 Cl20 Co10 N60 O76
Calculated formula	C390 H330 Cl16 Co10 N60 O60
SMILES	Cc1ccc(cc1)[N]1=Cc2ccc3c[n]2[Co]2451[N](c1ccc(C)cc1)=Cc1ccc(c[n]51)c1c[n]5c(cc1)C=[N](c1ccc(C)cc1)[Co]1675[N](c5ccc(C)cc5)=Cc5ccc(c[n]15)c1c[n]5c(cc1)C=[N](c1ccc(cc1)C)[Co]1895[N](c5ccc(C)cc5)=Cc5ccc(c[n]15)c1c[n]5[Co]%10%11%12([n]%13cc(c%14c[n]%15[Co]%16%17%18([n]%19cc(c%20c[n]%21[Co]%22%23([n]%24cc(c%25c[n]%26c(C=[N](c%27ccc(C)cc%27)[Co]%27%28%26([N](c%26ccc(C)cc%26)=Cc%26[n]%27cc(cc%26)c%26c[n]9c(C=[N]8c8ccc(C)cc8)cc%26)[N](c8ccc(C)cc8)=Cc8[n]%28cc(c9c[n]4c(C=[N]2c2ccc(C)cc2)cc9)cc8)cc%25)ccc%24C=[N]%22c2ccc(C)cc2)([N](c2ccc(C)cc2)=Cc2ccc(c[n]%232)c2c[n]4c(cc2)C=[N](c2ccc(cc2)C)[Co]284([N](c4ccc(C)cc4)=Cc4ccc(c[n]24)c2c[n]4[Co]9%22([n]%23cc(c%24c[n]%25[Co]%26%27([n]%28cc(c%29c[n]7c(C=[N]6c6ccc(C)cc6)cc%29)ccc%28C=[N]%26c6ccc(cc6)C)([N](c6ccc(C)cc6)=Cc6[n]%27cc(cc6)c6c[n]%11c(C=[N]%12c7ccc(C)cc7)cc6)[N](c6ccc(C)cc6)=Cc%25cc%24)ccc%23C=[N]9c6ccc(cc6)C)([N](c6ccc(C)cc6)=Cc4cc2)[n]2c(C=[N]%22c4ccc(C)cc4)ccc(c4c[n]%18c(C=[N]%17c6ccc(C)cc6)cc4)c2)[N](c2ccc(C)cc2)=Cc2[n]8cc3cc2)[N](c2ccc(C)cc2)=Cc%21cc%20)ccc%19C=[N]%16c2ccc(cc2)C)[N](c2ccc(C)cc2)=Cc%15cc%14)ccc%13C=[N]%10c2ccc(cc2)C)[N](c2ccc(C)cc2)=Cc5cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Cl-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Anion-induced reconstitution of a self-assembling system to express a chloride-binding Co10L15 pentagonal prism
Authors of publication	Imogen A. Riddell; Maarten M. J. Smulders; Jack K. Clegg; Yana R. Hristova; Boris Breiner; John D. Thoburn; Jonathan R. Nitschke
Journal of publication	Nature Chemistry
Year of publication	2012
Journal volume	4
Pages of publication	751 - 756
a	21.469 ± 0.004 Å
b	31.178 ± 0.006 Å
c	34.437 ± 0.007 Å
α	90°
β	96.87 ± 0.03°
γ	90°
Cell volume	22885 ± 8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1992
Residual factor for significantly intense reflections	0.157
Weighted residual factors for significantly intense reflections	0.3787
Weighted residual factors for all reflections included in the refinement	0.413
Goodness-of-fit parameter for all reflections included in the refinement	1.424
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
215883 (current)	2019-06-12	cif/ Adding structures of 1551365 via cif-deposit CGI script.	1551365.cif