Crystallography Open Database

Information card for entry 7028177

Preview

Coordinates	7028177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 N6 O12 S2 Zn
Calculated formula	C14 H24 N6 O12 S2 Zn
SMILES	S(C)(C)=[O][Zn]([OH2])(OC(=O)C1=C(C(=O)NC(=O)N1)N)(OC(=O)C1=C(C(=O)NC(=O)N1)N)([O]=S(C)C)[OH2]
Title of publication	New metal-binding modes for 5-aminoorotic acid: preparation, characterization and crystal structures of zinc(II) complexes
Authors of publication	Lalioti, Nikolia; Raptopoulou, Catherine P.; Terzis, Aris; Panagiotopoulos, Athanassios; Perlepes, Spyros P.; Manessi-Zoupa, Evy
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	8
Pages of publication	1327
a	5.249 ± 0.001 Å
b	9.074 ± 0.002 Å
c	11.826 ± 0.003 Å
α	98.9 ± 0.01°
β	91.25 ± 0.01°
γ	100.77 ± 0.01°
Cell volume	545.9 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections	0.1073
Weighted residual factors for significantly intense reflections	0.1058
Goodness-of-fit parameter for all reflections	1.086
Goodness-of-fit parameter for significantly intense reflections	1.096
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179987 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/81.	7028177.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7028177.cif
99056	2014-01-30	cif/ Adding structures of 7028176, 7028177 via cif-deposit CGI script.	7028177.cif