Çaylak Delibaş, NagihanÇelik, FatihÖzcelik, Nefise DilekNecefo?lu, HacaliHökelek, Tuncer2020-02-172020-02-1720141600-5368https:/dx.doi.org/10.1107/S1600536813035010https://hdl.handle.net/20.500.12451/7222Özçelik, Nefise Dilek ( Aksaray, Yazar )The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)] n , contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79(2):0.21(2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7(8)°. In the disordered FB anion, the corresponding angles are 15.6(10) and 11.4(11)° for rings B and B?, respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2(7), A and B? at 43.0(8)°. The pyrazine ring makes dihedral angles of 67.5(4), 89.6(7) and 86.2(7)°, respectively, with benzene rings A, B and B?. The pyrazine ligands bridge the CdII cations, forming polymeric chains running along the b-axis direction. In the crystal, O - Hwater Ocarboxylate hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C - Hpyrazine Oformyl hydrogen bonds, forming a three-dimensional network. ?-? interactions [centroid-centroid distances = 3.870(11)-3.951(5)Å] further stabilize the crystal structure. There is also a weak C - H? interaction present.eninfo:eu-repo/semantics/openAccessData-to-Parameter Ratio = 12.5Disorder in Main ResidueMean ?(C-C) = 0.011 ÅR factor = 0.059Single-crystal X-ray StudyT = 294 KwR Factor = 0.144Article702m37m3810.1107/S1600536813035010N/A