Crystallography Open Database

Information card for entry 7210469

Preview

Coordinates	7210469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Ca5 N12 O32
Calculated formula	C30 H42 Ca5 N12 O32
SMILES	c1(nc(nc(n1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O.[Ca+2].[Ca+2].[Ca+2].O.O.O.O.c1(nc(nc(n1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O.[Ca+2].[Ca+2].O.O.O.O
Title of publication	Syntheses, structural aspects, luminescence and magnetism of four coordination polymers based on a new flexible polycarboxylate
Authors of publication	Zhu, Qilong; Sheng, Tianlu; Fu, Ruibiao; Hu, Shengmin; Shen, Chaojun; Ma, Xiao; Wu, Xintao
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	2096
a	11.3 ± 0.006 Å
b	19.44 ± 0.011 Å
c	21.466 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	4715 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210469.cif
88411	2013-09-12	cif/ Adding structures of 7210469, 7210470, 7210471, 7210472 via cif-deposit CGI script.	7210469.cif