Crystallography Open Database

Information card for entry 7201572

7201571 << 7201572 >> 7201573

Preview

Coordinates	7201572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H92 Er3 N9 O37
Calculated formula	C36 H92 Er3 N9 O37
SMILES	[Er]1234567OC(=O)C[N]84CC[N]5(CCC[N]6(CC[N]7(CCC8)CC(=O)O3)CC(=O)O2)CC(=O)O1.[Er]1234567OC(=O)C[N]84CC[N]5(CCC[N]6(CC[N]7(CCC8)CC(=O)O3)CC(=O)O2)CC(=O)O1.[Er]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O
Title of publication	Formation of a sandwich-type supercomplex through second-sphere coordination of functionalized macrocyclic polyamines
Authors of publication	Zhu, Xiandong; Ma, Zhen; Bi, Wenhua; Wang, Yuling; Yuan, Daqiang; Cao, Rong
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	19
a	17.9347 ± 0.0001 Å
b	18.1877 ± 0.0001 Å
c	18.3414 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5982.8 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
180346 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/15.	7201572.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201572.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201572.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7201572.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201572.cif