Crystallography Open Database

Information card for entry 7116017

Preview

Coordinates	7116017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H99 N9 O48 P6
Calculated formula	C51 H45 N9 O46.75 P6
Title of publication	The copper(II)-phytate-terpyridine ternary system: the first crystal structures showing the interaction of phytate with bivalent metal and ammonium cations
Authors of publication	Nicolas Veiga; Julia Torres; Carla Bazzicalupi; Antonio Bianchi; Carlos Kremer
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14971
a	10.2007 ± 0.0003 Å
b	26.3327 ± 0.0007 Å
c	29.1253 ± 0.0008 Å
α	90°
β	97.695 ± 0.003°
γ	90°
Cell volume	7753 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1411
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.236
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116017.cif
128782	2014-12-16	cif/ Adding structures of 7116017, 7116018, 7116019, 7116020 via cif-deposit CGI script.	7116017.cif