Crystallography Open Database

Information card for entry 4309434

Preview

Coordinates	4309434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H105 Er K2 N4 O5 P4
Calculated formula	C97 H105 Er K2 N4 O5 P4
SMILES	[Er]12345([P](N1P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21.[K+].[K+].O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.P([N-]P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Lanthanide-Potassium Wheels
Authors of publication	Michael T. Gamer; Peter W. Roesky
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5963 - 5965
a	13.45 ± 0.003 Å
b	17.818 ± 0.003 Å
c	20.331 ± 0.004 Å
α	66.649 ± 0.005°
β	83.754 ± 0.005°
γ	77.588 ± 0.005°
Cell volume	4367.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
179132 (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 4/30/94.	4309434.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309434.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309434.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309434.cif