Crystallography Open Database

Information card for entry 1529224

Preview

Coordinates	1529224.cif
Original paper (by DOI)	HTML

Structure parameters

Mineral name	C8 H6 N4 O5 Pb S2
Formula	C8 H6 N4 O5 Pb S2
Calculated formula	C8 H6 N4 O5 Pb S2
Title of publication	Crystal structure of catena-DI(2-thiobarbiturato-O,S)aqualead(II)
Authors of publication	Golovnev, Nikolay; Molokeev, Maxim
Journal of publication	Journal of Structural Chemistry
Year of publication	2013
Journal volume	54
Journal issue	5
Pages of publication	968
a	6.59722 ± 0.00013 Å
b	9.8917 ± 0.0002 Å
c	10.08927 ± 0.00019 Å
α	106.702 ± 0.0012°
β	93.3951 ± 0.0015°
γ	107.481 ± 0.0013°
Cell volume	593.82 ± 0.02 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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 R(I) for significantly intense reflections	1.54
Goodness-of-fit parameter for all reflections included in the refinement	2.263
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~~2~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529224.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529224.cif
152349	2015-07-21	cif/ Adding structures of 1529224 via cif-deposit CGI script.	1529224.cif