Crystallography Open Database

Information card for entry 7212188

Preview

Coordinates	7212188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Ba2 N2 O12 P4
Calculated formula	C6 H18 Ba2 N2 O12 P4
Title of publication	Novel double-chained or double-layered metal diphosphonates: synergic coordination effect of two closely linked phosphonate moieties promoted by large metal ionic radius
Authors of publication	Du, Zi-Yi; Sun, Yu-Hui; Zhang, Xiu-Zhi; Luo, Shu-Fen; Xie, Yong-Rong; Wan, Dong-Bei
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1774
a	8.9531 ± 0.0003 Å
b	9.17 ± 0.0003 Å
c	10.6859 ± 0.0003 Å
α	102.694 ± 0.001°
β	91.852 ± 0.001°
γ	90.551 ± 0.001°
Cell volume	855.3 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180452 (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 7/21/21.	7212188.cif
92687	2014-01-12	cif/ Adding structures of 7212187, 7212188 via cif-deposit CGI script.	7212188.cif