Crystallography Open Database

Information card for entry 7116018

Preview

Coordinates	7116018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H101 N9 O56.5 P9
Calculated formula	C54 H46.59 N9 O56.6 P9
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	16.001 ± 0.001 Å
b	16.367 ± 0.001 Å
c	17.493 ± 0.001 Å
α	99.447 ± 0.006°
β	92.632 ± 0.005°
γ	103.483 ± 0.005°
Cell volume	4377.6 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1875
Residual factor for significantly intense reflections	0.1164
Weighted residual factors for significantly intense reflections	0.2995
Weighted residual factors for all reflections included in the refinement	0.3716
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
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.	7116018.cif
128782	2014-12-16	cif/ Adding structures of 7116017, 7116018, 7116019, 7116020 via cif-deposit CGI script.	7116018.cif