Crystallography Open Database

Information card for entry 1560668

Preview

Coordinates	1560668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H96 Cd Cl4 N24 O23
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	29.3272 ± 0.0018 Å
b	16.7251 ± 0.0009 Å
c	18.23 ± 0.001 Å
α	90°
β	125.95 ± 0.002°
γ	90°
Cell volume	7238.7 ± 0.7 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	0.0494
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1560668.cif