Crystallography Open Database

Information card for entry 7024307

Preview

Coordinates	7024307.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	oxonium chloride compound with hydrogen (1,3-benzothiazol-3-ium-2-ylamino)(phosphono)methylphosphonate (1:1) 1.3 hydrate
Formula	C8 H15.6 Cl N2 O8.3 P2 S
Calculated formula	C8 H11.418 Cl N2 O8.326 P2 S
Title of publication	Specificity of the zinc(II), magnesium(II) and calcium(II) complexation by (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related 1,3-(thiazol-2-yl) and 1,3-(benzothiazol-2-yl) derivatives.
Authors of publication	Matczak-Jon, Ewa; Kowalik-Jankowska, Teresa; Slepokura, Katarzyna; Kafarski, Paweł; Rajewska, Anna
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	5
Pages of publication	1207 - 1221
a	7.231 ± 0.002 Å
b	16.087 ± 0.003 Å
c	13.728 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1596.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7024307.cif
92375	2014-01-12	cif/ Adding structures of 7024306, 7024307 via cif-deposit CGI script.	7024307.cif