Crystallography Open Database

Information card for entry 2020852

2020851 << 2020852 >> 2020853

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Structure parameters

Common name	1
Chemical name	<i>catena</i>-Poly[[bromidomercury(II)]-μ-bromido-[aquabis[4-hydroxy-3-(pyridin-4-yl)pent-3-en-2-one]cadmium(II)]-di-μ-bromido]
Formula	C20 H24 Br4 Cd Hg N2 O5
Calculated formula	C20 H24 Br4 Cd Hg N2 O5
SMILES	[Cd]1([Br][Hg]([Br]1)(Br)Br)([OH2])([n]1ccc(C(=C(O)C)C(=O)C)cc1)([n]1ccc(C(C(=O)C)=C(O)C)cc1)[Br][Hg]1(Br)[Br][Cd]([OH2])([Br]1)([n]1ccc(C(=C(O)C)C(=O)C)cc1)[n]1ccc(C(C(=O)C)=C(O)C)cc1
Title of publication	3-(Pyridin-4-yl)acetylacetone: Cd^II^ and Hg^II^ compete for nitrogen coordination
Authors of publication	Truong, Khai-Nghi; Merkens, Carina; Englert, Ulli
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	9
a	7.3985 ± 0.0004 Å
b	16.498 ± 0.0009 Å
c	22.9089 ± 0.0013 Å
α	90°
β	98.3739 ± 0.001°
γ	90°
Cell volume	2766.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199769 (current)	2017-08-15	cif/ hkl/ Adding structures of 2020852 via cif-deposit CGI script.	2020852.cif 2020852.hkl