Crystallography Open Database

Information card for entry 4336708

Preview

Coordinates	4336708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 N6 O9 Zn2
Calculated formula	C26 H26 N4 O7 Zn2
SMILES	[Zn]12345([O]6[Zn]7([O]=C(C)O7)([O]4c4ccccc4[N]1=Cc1cccc(C=[N]3c3ccccc36)[n]21)[O]=C(C)O5)[O]=CN(C)C
Title of publication	Uncorrelated Dynamical Processes in Tetranuclear Carboxylate Clusters Studied by Variable-Temperature 1H NMR Spectroscopy.
Authors of publication	Femke F. B. J. Janssen; Laurens C. J. M. Peters; Paul P. J. Schlebos; Jan M. M. Smits; René de Gelder; Alan E. Rowan
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13004 - 13013
a	8.8503 ± 0.0005 Å
b	24.955 ± 0.003 Å
c	15.6176 ± 0.0019 Å
α	90°
β	92.139 ± 0.007°
γ	90°
Cell volume	3446.9 ± 0.6 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 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	0.1655
Residual factor for significantly intense reflections	0.1022
Weighted residual factors for all reflections	0.2305
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections	1.075
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336708.cif
102725	2014-02-22	cif/ Adding structures of 4336708 via cif-deposit CGI script.	4336708.cif