Crystallography Open Database

Information card for entry 1560667

Preview

Coordinates	1560667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H98 Cd Cl4 N24 O24
Calculated formula	C60 H72 Cd Cl4 N24 O19
SMILES	[Cd](Cl)(Cl)([Cl-])[Cl-].C1(=O)N2C34C5(CCCC3)N1CN1C(=O)N3C67C1(CCCC6)N1CN5C(=O)N4CN4C56C8(CCCC5)N(CN5C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C3)C3%13C%12(CCCC3)N(C(=O)N%13CN7C1=O)CN1C3%11C%10(CCCC3)N(C1=O)CN1C39C5(CCCC3)N(C1=O)CN8C4=O)C(=O)N6C2.O.O.O.O.O.O.O
Title of publication	Lanthanide contraction effect on crystal structures of lanthanide coordination polymers with cyclohexanocucurbit[6]uril ligand
Authors of publication	Zheng, Li-Mei; Liu, Jing-Xin
Journal of publication	Journal of Solid State Chemistry
Year of publication	2017
Journal volume	245
Pages of publication	45 - 49
a	29.452 ± 0.008 Å
b	16.881 ± 0.005 Å
c	18.244 ± 0.006 Å
α	90°
β	125.881 ± 0.007°
γ	90°
Cell volume	7349 ± 4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2375
Weighted residual factors for all reflections included in the refinement	0.2449
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
262256 (current)	2021-02-26	cif/ Adding structures of 1560658, 1560659, 1560660, 1560661, 1560662, 1560663, 1560664, 1560665, 1560666, 1560667, 1560668 via cif-deposit CGI script.	1560667.cif