Crystallography Open Database

Information card for entry 7118122

Preview

Coordinates	7118122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H76 Dy4 F12 N28 O44 S4
Calculated formula	C80 H52 Dy4 F12 N28 O44 S4
SMILES	c1cccc2C=[N]3N=C4c5cccc(C6=N[N]7=Cc8cccc[n]8[Dy]897([n]7ccccc7C=[N]8N=C(c7cccc(C8=N[N]%10=Cc%11cccc[n]%11[Dy]%11%12%10([OH2])([OH2])(OC(=N[N]%12=Cc%10cccc[n]%11%10)c%10cccc(n%10)C%10=N[N]%11=Cc%12cccc[n]%12[Dy]%12%13%11([n]%11ccccc%11C=[N]%12N=C(c%11nc(C%12=N[N]%14[Dy]3([n]12)([OH2])([OH2])(O%12)([n]1ccccc1C=%14)([OH2])O4)ccc%11)O%13)([OH2])([OH2])([OH2])O%10)([OH2])O8)n7)O9)([OH2])([OH2])([OH2])O6)n5.FC(F)(S(=O)(=O)[O-])F.O.O.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].O.O.FC(F)(F)S(=O)(=O)[O-].O.O.O.O.O.O.O.O
Title of publication	Constructing supramolecular grids: from 4f square to 3d-4f grid
Authors of publication	Jianfeng Wu; Lang Zhao; Mei Guo; Jinkui Tang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	17317
a	21.384 ± 0.003 Å
b	21.384 ± 0.003 Å
c	38.507 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	17608 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.1603
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.2971
Weighted residual factors for all reflections included in the refinement	0.3384
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
170729 (current)	2015-12-04	cif/ Adding structures of 7118121, 7118122, 7118123 via cif-deposit CGI script.	7118122.cif