Crystallography Open Database

Information card for entry 1548643

Preview

Coordinates	1548643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H244 F6 N23 Ni5 O63 P
Calculated formula	C107 H154 F6 N23 Ni5 O34 P
SMILES	[Ni]1234(OC(=O)c5ccc(cc5)CN(Cc5ccc(C(=O)O[Ni]678(OC(=O)c9ccc(cc9)CN(Cc9ccc(C(=O)O[Ni]%10%11%12(OC(=O)c%13ccc(cc%13)CN(Cc%13ccc(C(=O)O1)cc%13)Cc1ccc(C(=O)O[Ni]%13%14%15([OH2])[NH2]CC[NH]%13CCC[NH]%14CC[NH2]%15)cc1)[NH2]CC[NH]%10CCC[NH]%11CC[NH2]%12)cc9)Cc1ccc(cc1)C(=O)[O-])[NH2]CC[NH]6CCC[NH]7CC[NH2]8)cc5)Cc1ccc(C(=O)O[Ni]567([OH2])[NH2]CC[NH]5CCC[NH]6CC[NH2]7)cc1)[NH2]CC[NH]2CCC[NH]3CC[NH2]4.[P](F)(F)(F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Constructions of two polycatenanes and one polypseudo-rotaxane by discrete tetrahedral cages and stool-like building units
Authors of publication	Long Jiang; Ping Ju; Xian-Rui Meng; Xiao-Jun Kuang; Tong-Bu Lu
Journal of publication	Scientific Reports
Year of publication	2012
Journal volume	2
Pages of publication	668
a	18.6018 ± 0.0005 Å
b	20.4447 ± 0.0004 Å
c	23.3295 ± 0.0005 Å
α	102.63 ± 0.002°
β	108.244 ± 0.002°
γ	109.763 ± 0.002°
Cell volume	7388.9 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.1277
Residual factor for significantly intense reflections	0.1113
Weighted residual factors for significantly intense reflections	0.2298
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
205023 (current)	2018-01-10	cif/ Adding structures of 1548643 via cif-deposit CGI script.	1548643.cif