Crystallography Open Database

Information card for entry 8102561

Preview

Coordinates	8102561.cif

Structure parameters

Chemical name	monoaqua-(5- bromoisophthalic acid)(1,2-bi(4-pyridyl) ethane)zinc(II), [Zn(C~8~H~3~O~4~Br)(C~12~H~12~N~2~)(H~2~O)]
Formula	C20 H17 Br N2 O5 Zn
Calculated formula	C20 H17 Br N2 O5 Zn
Title of publication	Crystal structure of monoaqua-(5-bromoisophthalato)-(1,2-bi(4-pyridyl)ethane)zinc(II), Zn(H2O)(C8H3O4Br)(C12H12N2)
Authors of publication	Hui-Ling Li; Yu-Ting Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	683
a	8.036 ± 0.005 Å
b	9.673 ± 0.006 Å
c	14.549 ± 0.009 Å
α	105.706 ± 0.007°
β	90.431 ± 0.007°
γ	114.255 ± 0.007°
Cell volume	983.5 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 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	0.0406
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102561.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102561.cif
13300	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102561 via cif-deposit CGI script.	8102561.cif