Crystallography Open Database

Information card for entry 4504859

Preview

Coordinates	4504859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H72 Br2 Li2 O6 P6
Calculated formula	C78 H72 Br2 Li2 O6 P6
SMILES	c1(ccccc1)P(c1ccccc1)(=O)CCP(=O)(c1ccccc1)c1ccccc1.[Br-].c1(ccccc1)P(=O)(c1ccccc1)CCP(c1ccccc1)(c1ccccc1)=O.[Li+].[Li+].c1(ccccc1)P(=O)(c1ccccc1)CCP(=O)(c1ccccc1)c1ccccc1.[Br-]
Title of publication	A Novel 2-D Honeycomb-like Lithium Coordination Polymer Containing 42-Membered Rings
Authors of publication	Liu, Xi; Guo,; Liu, Bin; Chen, Wen-Tong; Huang, Jin-Shun
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	841
a	13.7913 ± 0.0013 Å
b	13.7913 ± 0.0013 Å
c	11.728 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1931.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179583 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48.	4504859.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504859.cif
50020	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504859 via cif-deposit CGI script.	4504859.cif