Crystallography Open Database

Information card for entry 4325931

Preview

Coordinates	4325931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H60 Cl2 N21 O28 Sm
Calculated formula	C30 H30 Cl2 N21 O15 Sm
SMILES	[OH2][Sm]13456(ON(=[O]1)=O)(Cl)[O]=C1N2CN7C(N8CN9C(N%10CN%11C(N%12CN%13C(N%14CN1C1C2N2CN%15C7C8N(CN7C9C%10N(CN8C%11C%12N(CN9C%13C%14N(C9=O)CN1C2=O)C8=O)C7=O)C%15=O)=[O]4)=[O]5)=[O]6)=[O]3.O.[Cl-]
Title of publication	Novel Supramolecular Assemblies Based on Coordination of Samarium Cation to Cucurbit[5]uril
Authors of publication	Kai Chen; Li-Li Liang; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7754 - 7760
a	15.4151 ± 0.0008 Å
b	14.7704 ± 0.0008 Å
c	23.7057 ± 0.0012 Å
α	90°
β	104.561 ± 0.002°
γ	90°
Cell volume	5224.1 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179362 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/59.	4325931.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325931.cif
46967	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325931 via cif-deposit CGI script.	4325931.cif