Crystallography Open Database

Information card for entry 4305907

Preview

Coordinates	4305907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H176 Br8 N50 O77 Yb4
Calculated formula	C84 H86 Br8 N50 O77 Yb4
SMILES	[Br-].[Br-].[Br-].[Br-].C1(=O)N2C3C4N1CN1C5N6C7C1N1CN4C(=O)N3CN3C(=O)N4CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN7C1=O)C1C%12N7C(N1C6)=[O][Yb]16%12%13([O]=5)([OH]5[Yb]%14%15%16([OH2])([O]=C%17N(CN%18C(=O)N(C7)C%11C%10%18)C9C8N%17CN7C(=[O]%14)N(C3C47)C2)([OH]1[Yb]1234([O]=C7N8CN9C(=O)N%10C%11C9N9C(=O)N%11CN%11C(=O)N%14CN%17C(=O)N%18CN%19C(=O)N%20CN%21C(=O)N%22CN%23C(=O)N(C9)C8C%23N7CN7C(N(C%21C%227)CN7C(=O)N(C%19C%207)CN7C8N(C%17C%187)CN7C(N(C%11C%147)C%10)=[O][Yb]5([OH2])([OH]%13)([OH]%152)([O]=8)([OH]63)[O]=C(c2ccncc2)O4)=[O]1)([OH]%16)[OH2])[O]=C(c1ccncc1)O%12)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].[Br-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Sandwich-Type Tetranuclear Lanthanide Complexes with Cucurbit[6]uril: From Molecular Compounds to Coordination Polymers
Authors of publication	Olga A. Gerasko; Ekaterina A. Mainicheva; Marina I. Naumova; Marco Neumaier; Manfred M. Kappes; Sergey Lebedkin; Dieter Fenske; Vladimir P. Fedin
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8869 - 8880
a	16.533 ± 0.003 Å
b	31.877 ± 0.006 Å
c	14.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7445 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation probe	x-ray
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
179097 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/59.	4305907.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305907.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305907.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305907.cif