Crystallography Open Database

Information card for entry 7708411

Preview

Coordinates	7708411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H63 Cl2 N9 Ni O8 S3
Calculated formula	C44 H63 Cl2 N9 Ni O8 S3
SMILES	[Ni]123([N]45CC[NH]3Cc3ccc(cc3)CSCCN(CCSCc3ccc(C[NH]2CC4)cc3)CCSCc2ccc(C[NH]1CC5)cc2)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	An Asymmetric Cryptand for the Site-Specific Coordination of 3d Metals in Multiple Oxidation States
Authors of publication	Jökel, Julia; Nyßen, Frauke; Siegmund, Daniel; Apfel, Ulf-Peter
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.705 ± 0.0002 Å
b	14.4139 ± 0.0003 Å
c	17.3426 ± 0.0003 Å
α	77.4312 ± 0.0016°
β	87.357 ± 0.0016°
γ	73.3222 ± 0.0016°
Cell volume	2501.6 ± 0.09 Å³
Cell temperature	195 ± 130 K
Ambient diffraction temperature	195 ± 130 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
269299 (current)	2021-09-25	cif/ Adding structures of 7708408, 7708409, 7708410, 7708411 via cif-deposit CGI script.	7708411.cif