Crystallography Open Database

Information card for entry 1560734

Preview

Coordinates	1560734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H105 Cl4 Co F18 N28 Ni4 O19 S6
Calculated formula	C138 H104 Cl4 Co F18 N28 Ni4 O19 S6
SMILES	[Co](Cl)(Cl)([Cl-])[Cl-].[Ni]12345[n]6ccccc6c6[n]1cc(cc6)c1c[n]6[Ni]789([n]%10ccccc%10c6cc1)[n]1ccccc1c1[n]7cc(cc1)c1ccc6[n]([Ni]7%10([n]%11ccccc%11c%11[n]7cc(c7ccc([n]3c7)c3[n]2cccc3)cc%11)([n]2ccccc62)[n]2ccccc2c2[n]%10cc(cc2)c2ccc3[n]([Ni]67([n]%10ccccc%10c%10[n]6cc(c6ccc([n]5c6)c5[n]4cccc5)cc%10)([n]4ccccc4c4[n]7cc(c5ccc([n]9c5)c5[n]8cccc5)cc4)[n]4ccccc34)c2)c1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.N#CC.N#CC.N#CC.N#CC
Title of publication	Exploiting host‒guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages
Authors of publication	Scott, Aaron J.; Vallejo, Julia; Sarkar, Arup; Smythe, Lucy; Regincós Martí, E.; Nichol, Gary S.; Klooster, Wim T.; Coles, Simon J.; Murrie, Mark; Rajaraman, Gopalan; Piligkos, Stergios; Lusby, Paul J.; Brechin, Euan K.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5134 - 5142
a	20.4016 ± 0.0003 Å
b	29.7181 ± 0.0006 Å
c	26.8106 ± 0.0006 Å
α	90°
β	91.1568 ± 0.0018°
γ	90°
Cell volume	16251.9 ± 0.5 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	9
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	0.1392
Residual factor for significantly intense reflections	0.1312
Weighted residual factors for significantly intense reflections	0.3722
Weighted residual factors for all reflections included in the refinement	0.3828
Goodness-of-fit parameter for all reflections included in the refinement	1.712
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265928 (current)	2021-06-05	cif/ Updating files of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 Original log message: Adding full bibliography for 1560727--1560734.cif.	1560734.cif
262334	2021-03-02	cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script.	1560734.cif