Crystallography Open Database

Information card for entry 7205895

7205894 << 7205895 >> 7205896

Preview

Coordinates	7205895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 Ni O7
Calculated formula	C23 H26 N2 Ni O7
SMILES	[Ni]12(Oc3ccc4ccccc4c3C=[N]2[C@H](C(=O)O1)Cc1c[nH]c2c1cccc2)([OH]C)([OH2])[OH2].O
Title of publication	Lipid-bilayer-mimicking solid-state structures of Cu(ii) and Ni(ii) with l-tryptophan and l-tyrosine Schiff base derivatives
Authors of publication	New, Siu Yee; Wu, Xuan; Bai, Shi-Qiang; Koh, Lip Lin; Hor, T. S. Andy; Xue, Feng
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	4228
a	7.0688 ± 0.0011 Å
b	7.4648 ± 0.0012 Å
c	21.049 ± 0.004 Å
α	90°
β	96.734 ± 0.004°
γ	90°
Cell volume	1103 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180389 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58.	7205895.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7205895.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205895.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205895.cif
21045	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205894, 7205895, 7205896 via cif-deposit CGI script.	7205895.cif