data_2011440 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e426 _journal_page_last e428 _publ_section_title ; Two 2,5-bis(2-pyridinyl)-1,3,4-oxadiazole--metal complexes (M = Cu and Ni) ; loop_ _publ_author_name 'Gueddi, A.' 'Mernari, B.' 'Giorgi, M.' 'Pierrot, M.' _chemical_formula_moiety 'C24 H20 N8 Ni1 O4 2+, 2Cl O4 1-' _chemical_formula_sum 'C24 H20 Cl2 N8 Ni1 O12 ' _chemical_formula_iupac '[Ni (C12 H8 N4 O)2 (H2 O)2] (Cl O4)2' _chemical_formula_weight 742.09 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _cell_length_a 13.6569(9) _cell_length_b 10.9630(7) _cell_length_c 18.9210(10) _cell_angle_alpha 90.000(10) _cell_angle_beta 147.752(3) _cell_angle_gamma 90.000(10) _cell_volume 1511.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.63 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Ni1 1.0000(12) .0000(7) .5000(9) .05908(10) Uij 1.00 O4 .80944(8) .31370(5) .29582(6) .0660(4) Uij 1.00 O19 .72808(19) -.04771(12) .36100(14) .0464(5) Uiso .70 N7 .99810(10) .15823(6) .56207(7) .0593(4) Uij 1.00 N1 .89218(10) .12400(7) .36473(8) .0673(4) Uij 1.00 N2 .82664(11) .13095(7) .25552(8) .0724(5) Uij 1.00 N13 .71494(13) .41901(8) .11014(9) .1112(6) Uij 1.00 C8 1.05543(13) .17044(9) .66311(10) .0814(6) Uij 1.00 C3 .77954(12) .24357(8) .21840(9) .0604(5) Uij 1.00 C12 .69564(13) .29941(9) .10496(9) .0671(6) Uij 1.00 C5 .87808(12) .23213(8) .38333(9) .0569(5) Uij 1.00 C10 .98463(16) .38263(9) .62044(12) .1118(7) Uij 1.00 C6 .93273(12) .25918(8) .48921(9) .0648(5) Uij 1.00 C11 .92233(14) .37183(8) .51420(11) .0949(6) Uij 1.00 C16 .52173(18) .28653(13) -.10519(12) .1262(9) Uij 1.00 C9 1.05094(15) .28269(10) .69534(11) .0993(7) Uij 1.00 C15 .53784(17) .40908(13) -.10198(12) .1146(9) Uij 1.00 C14 .63497(18) .47095(10) .00582(13) .1339(8) Uij 1.00 C17 .6018(12) .2285(7) .0005(9) .1138(7) Uij 1.00 Cl20 .34489(4) .16979(2) .07457(3) .07809(15) Uij 1.00 O24 .5007(6) .1094(5) .1627(5) .1346(17) Uiso .30 O29 .2675(4) .1371(3) .0991(3) .0460(9) Uiso .30 O27 .4042(3) .0495(2) .1340(3) .0508(7) Uiso .30 O22 .4046(10) .1429(6) .0374(7) .114(2) Uiso .20 O21 .2771(10) .1419(5) -.0400(6) .0815(16) Uiso .20 H8 1.1013(9) .0995(6) .7150(7) .050000 Uiso 1.00 H10 .9796(9) .4604(6) .6406(7) .050000 Uiso 1.00 H11 .8735(9) .4392(6) .4580(7) .050000 Uiso 1.00 H16 .4560(9) .2396(6) -.1799(7) .050000 Uiso 1.00 H9 1.0946(9) .2908(6) .7696(7) .050000 Uiso 1.00 H15 .4796(9) .4516(6) -.1758(7) .050000 Uiso 1.00 H14 .6502(9) .5576(6) .0104(7) .050000 Uiso 1.00 H17 .5935(12) .1557(8) .0007(9) .050000 Uiso 1.00 O18 .7453(4) -.0379(2) .3901(3) .0280(8) Uiso .30 O36 .1857(5) .1623(3) -.0713(3) .0628(9) Uiso .30 O38 .4758(3) .26310(17) .1794(2) .0694(5) Uiso .50 O37 .1709(6) .1927(4) -.0190(5) .0666(11) Uiso .20 O39 .3991(4) .2948(3) .1129(3) .0740(10) Uiso .30 O41 .3529(10) .2076(7) .0042(7) .0350(17) Uiso .10 O40 .4369(3) .0568(2) .1172(2) .0577(6) Uiso .40 O42 .2126(7) .2200(4) -.0456(5) .1096(15) Uiso .30 O43 .2109(7) .1413(5) .0462(5) .0424(12) Uiso .20 O44 .2319(6) .1933(4) .0691(5) .0461(11) Uiso .20 O45 .4758(6) .2531(4) .1371(5) .0641(13) Uiso .20 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni1 .03588(9) .02510(9) .03094(10) .00563(9) .02779(9) .00546(9) O4 .0392(4) .0309(3) .0353(4) .0074(3) .0319(4) .0088(3) N7 .0353(4) .0312(4) .0300(5) .0033(4) .0279(4) .0036(3) N1 .0405(5) .0327(4) .0355(5) .0057(4) .0329(4) .0053(4) N2 .0452(5) .0387(5) .0348(5) .0040(4) .0345(5) .0037(4) N13 .0774(7) .0456(6) .0519(6) .0084(5) .0559(6) .0119(4) C8 .0506(6) .0383(6) .0415(6) .0022(5) .0395(6) .0029(5) C3 .0335(5) .0382(6) .0298(6) -.0016(4) .0267(5) -.0012(4) C12 .0364(6) .0457(6) .0333(6) .0052(5) .0300(5) .0076(5) C5 .0322(5) .0255(5) .0317(5) .0039(4) .0267(5) .0058(4) C10 .0730(8) .0361(6) .0634(8) .0002(6) .0606(7) -.0056(5) C6 .0360(5) .0281(5) .0391(6) .0017(4) .0328(5) .0015(4) C11 .0587(7) .0306(5) .0571(7) .0093(5) .0513(7) .0069(5) C16 .0809(9) .0971(11) .0446(8) -.0204(8) .0536(8) -.0147(7) C9 .0639(7) .0551(7) .0466(7) -.0038(6) .0490(7) -.0087(6) C15 .0655(8) .0897(10) .0482(8) .0084(7) .0490(8) .0230(7) C14 .0929(9) .0504(8) .0649(9) .0080(6) .0683(9) .0147(6) C17 .071(3) .0548(7) .0557(7) -.0105(7) .0533(4) .0005(7) Cl20 .04044(15) .04215(15) .04118(16) .00797(13) .03183(14) .01087(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 O18 . . 2.088(2) y Ni1 O19 . . 2.1122(13) y Ni1 N7 . . 2.1073(7) y Ni1 N1 . . 2.0475(7) y O4 C3 . . 1.3755(10) y O4 C5 . . 1.3396(10) y N7 C8 . . 1.3244(11) y N7 C6 . . 1.3567(10) y N1 N2 . . 1.3958(10) y N1 C5 . . 1.2965(10) y N2 C3 . . 1.2912(11) y N13 C12 . . 1.3246(12) y N13 C14 . . 1.3292(13) y C8 C9 . . 1.3975(13) y C3 C12 . . 1.4611(12) y C12 C17 . . 1.3665(10) y C5 C6 . . 1.4591(12) y C10 C11 . . 1.3732(14) y C10 C9 . . 1.3631(14) y C6 C11 . . 1.3721(12) y C16 C15 . . 1.354(2) y C16 C17 . . 1.3795(13) y C15 C14 . . 1.343(2) y