Crystallography Open Database

Information card for entry 7219545

7219544 << 7219545 >> 7219546

Preview

Coordinates	7219545.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C16 H18 Ba Li2 N6 O10
Calculated formula	C16 H18 Ba Li2 N6 O10
SMILES	C(c1cc(C(=O)[O-])[nH]n1)(=O)[O-].[Ba+2].[Li+].C(=O)N(C)C.C(=O)(c1cc(C(=O)[O-])[nH]n1)[O-].[Li+].C(=O)N(C)C
Title of publication	Assembly of noncentrosymmetric coordination polymers by the integration of acentric Ba(ii)/Sr(ii) and Li(i) coordination polyhedra
Authors of publication	Song, Ying; Lin, Chen-Sheng; Zhang, Ming-Jian; Wei, Qi; Feng, Mei-Ling; Huang, Xiao-Ying
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	3418
a	15.0933 ± 0.0002 Å
b	15.0933 ± 0.0002 Å
c	10.0587 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2291.45 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180526 (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 7/21/95.	7219545.cif
138501	2015-06-07	cif/ Updating files of 7219545, 7219546, 7219547 Original log message: Adding full bibliography for 7219545--7219547.cif.	7219545.cif
131811	2015-02-13	cif/ Adding structures of 7219545, 7219546, 7219547 via cif-deposit CGI script.	7219545.cif