Crystallography Open Database

Information card for entry 8102453

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Coordinates	8102453.cif

Structure parameters

Chemical name	bis(hexylammonium) zirconium bis(nitrilotriacetate) dihydrate
Formula	C24 H48 N4 O14 Zr
Calculated formula	C24 H48 N4 O14 Zr
Title of publication	Crystal structure of bis(hexylammonium) zirconium bis(nitrilotriacetate) dihydrate, Zr(C6H16N)2(N(CH2COO)3)2 · 2H2O
Authors of publication	Eiken Haussühl; Siegfried Haussühl
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	407
a	18.866 ± 0.004 Å
b	11.886 ± 0.002 Å
c	16.096 ± 0.003 Å
α	90°
β	113.2 ± 0.03°
γ	90°
Cell volume	3317.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102453.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102453.cif
13192	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102453 via cif-deposit CGI script.	8102453.cif