data_2006640 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1564 _journal_page_last 1566 _publ_section_title ; [N,N'-Bis(2-thiobenzylidene)-1,2-phenylenediaminato]nickel(II) ; loop_ _publ_author_name 'Smeets, Wilberth J.J.' 'Spek, Anthony L.' 'Henderson, Richard K.' 'Bouwman, Elisabeth' 'Reedijk, Jan' _chemical_name_common '[Ni(tsalphen)]' _chemical_formula_moiety 'C20 H14 N2 Ni S2' _chemical_formula_sum 'C20 H14 N2 Ni S2' _chemical_formula_structural '[Ni(C~20~H~14~N~2~S~2~)]' _chemical_formula_iupac '[Ni (C20 H14 N2 S2)]' _chemical_formula_weight 405.17 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 6.9518(5) _cell_length_b 17.6990(13) _cell_length_c 13.5035(11) _cell_angle_alpha 90 _cell_angle_beta 100.520(6) _cell_angle_gamma 90 _cell_volume 1633.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.648 _diffrn_ambient_temperature 150 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ni1 .17465(4) .177370(10) .44385(2) .01440(10) Uani 1.000 S1 .40312(7) .23468(3) .38545(4) .01910(10) Uani 1.000 S2 .25448(7) .08651(3) .35267(4) .0201(2) Uani 1.000 N1 .1443(2) .25022(10) .54312(12) .0168(5) Uani 1.000 N2 -.0582(2) .13246(9) .47167(12) .0160(5) Uani 1.000 C1 .4955(3) .31070(11) .45942(15) .0180(5) Uani 1.000 C2 .6621(3) .34662(13) .43664(16) .0225(6) Uani 1.000 C3 .7446(3) .40842(13) .48975(17) .0263(7) Uani 1.000 C4 .6645(4) .43750(13) .56947(18) .0289(7) Uani 1.000 C5 .5029(4) .40349(13) .59361(18) .0284(7) Uani 1.000 C6 .4145(3) .34011(12) .54004(16) .0205(6) Uani 1.000 C7 .2482(3) .30962(12) .57443(16) .0217(6) Uani 1.000 C8 -.0197(3) .23327(12) .59035(14) .0175(5) Uani 1.000 C9 -.0716(3) .27389(13) .66988(16) .0225(6) Uani 1.000 C10 -.2377(3) .25432(13) .70590(16) .0238(6) Uani 1.000 C11 -.3529(3) .19453(13) .66339(16) .0227(6) Uani 1.000 C12 -.2994(3) .15224(12) .58705(15) .0200(6) Uani 1.000 C13 -.1311(3) .17170(11) .54989(14) .0171(5) Uani 1.000 C14 -.1605(3) .07647(12) .42792(16) .0217(6) Uani 1.000 C15 -.1145(3) .02491(12) .35361(15) .0196(6) Uani 1.000 C16 -.2565(3) -.03111(13) .32021(17) .0268(7) Uani 1.000 C17 -.2275(3) -.08573(13) .25275(17) .0254(7) Uani 1.000 C18 -.0526(3) -.08620(12) .21559(16) .0227(6) Uani 1.000 C19 .0872(3) -.03218(12) .24632(16) .0208(6) Uani 1.000 C20 .0621(3) .02398(11) .31642(15) .0171(5) Uani 1.000 H21 .7180(17) .3282(6) .3844(16) .0270 Uiso 1.000 H31 .860(3) .4322(7) .4716(5) .0320 Uiso 1.000 H41 .7205(17) .4795(13) .6056(11) .0350 Uiso 1.000 H51 .4492(17) .4227(6) .6471(16) .0340 Uiso 1.000 H71 .2065(12) .3373(7) .6293(15) .0260 Uiso 1.000 H91 .006(2) .3144(12) .6987(8) .0270 Uiso 1.000 H101 -.2734(10) .2819(8) .7601(15) .0290 Uiso 1.000 H111 -.467(3) .1829(4) .6865(7) .0270 Uiso 1.000 H121 -.374(2) .1114(12) .5607(8) .0240 Uiso 1.000 H141 -.286(3) .0683(2) .4484(6) .0260 Uiso 1.000 H161 -.370(4) -.03084(13) .3442(8) .0320 Uiso 1.000 H171 -.317(3) -.1198(11) .2332(6) .0300 Uiso 1.000 H181 -.0305(7) -.1239(10) .1691(13) .0270 Uiso 1.000 H191 .202(3) -.03276(12) .2199(8) .0250 Uiso 1.000 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 .01400(10) .01630(10) .01390(10) -.00070(10) .00490(10) .00030(10) S1 .0208(2) .0226(3) .0155(2) -.0063(2) .0074(2) -.0018(2) S2 .0159(2) .0208(3) .0253(3) -.0009(2) .0080(2) -.0044(2) N1 .0165(8) .0192(8) .0154(8) .0017(6) .0046(6) .0019(6) N2 .0154(8) .0176(8) .0155(8) .0014(6) .0038(6) .0025(6) C1 .0202(10) .0164(9) .0170(9) -.0018(8) .0021(7) .0024(7) C2 .0249(11) .0249(11) .0187(10) -.0055(9) .0067(8) .0009(8) C3 .0273(12) .0259(11) .0266(11) -.0084(9) .0070(9) .0018(9) C4 .0319(13) .0200(11) .0361(13) -.0093(9) .0095(10) -.0065(9) C5 .0335(13) .0226(11) .0324(12) -.0044(9) .0144(10) -.0088(9) C6 .0221(10) .0172(10) .0232(10) -.0009(8) .0067(8) -.0010(8) C7 .0232(11) .0209(10) .0230(10) .0008(8) .0094(8) -.0030(8) C8 .0163(9) .0218(10) .0153(9) .0016(8) .0052(7) .0035(8) C9 .0235(11) .0253(11) .0197(10) -.0006(9) .0065(8) -.0008(8) C10 .0258(11) .0302(12) .0178(10) .0044(9) .0102(8) .0010(8) C11 .0202(10) .0292(11) .0211(10) .0008(9) .0098(8) .0053(8) C12 .0189(10) .0229(10) .0191(10) -.0009(8) .0060(8) .0033(8) C13 .0170(9) .0208(10) .0140(9) .0048(8) .0043(7) .0047(7) C14 .0199(10) .0253(11) .0218(10) -.0034(8) .0091(8) -.0008(8) C15 .0214(10) .0195(10) .0186(9) -.0025(8) .0056(8) -.0001(8) C16 .0273(12) .0287(12) .0269(11) -.0092(9) .0119(9) -.0040(9) C17 .0289(12) .0229(11) .0252(11) -.0106(9) .0069(9) -.0023(9) C18 .0290(12) .0170(10) .0221(10) .0016(8) .0050(8) -.0001(8) C19 .0212(10) .0192(10) .0225(10) .0031(8) .0057(8) .0012(8) C20 .0179(10) .0164(9) .0174(9) .0009(7) .0043(7) .0036(7) 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 S1 . . 2.1519(6) yes Ni1 S2 . . 2.1587(6) yes Ni1 N1 . . 1.8992(17) yes Ni1 N2 . . 1.9014(15) yes S1 C1 . . 1.728(2) yes S2 C20 . . 1.736(2) yes N1 C7 . . 1.302(3) yes N1 C8 . . 1.436(3) yes N2 C13 . . 1.432(2) yes N2 C14 . . 1.297(3) yes C1 C2 . . 1.404(3) no C1 C6 . . 1.413(3) no C2 C3 . . 1.375(3) no C3 C4 . . 1.397(3) no C4 C5 . . 1.365(4) no C5 C6 . . 1.413(3) no C6 C7 . . 1.428(3) no C8 C9 . . 1.394(3) no C8 C13 . . 1.390(3) no C9 C10 . . 1.377(3) no C10 C11 . . 1.387(3) no C11 C12 . . 1.379(3) no C12 C13 . . 1.398(3) no C14 C15 . . 1.435(3) no C15 C16 . . 1.414(3) no C15 C20 . . 1.409(3) no C16 C17 . . 1.368(3) no C17 C18 . . 1.397(3) no C18 C19 . . 1.372(3) no C19 C20 . . 1.405(3) no C2 H21 . . .925(18) no C3 H31 . . .976(19) no C4 H41 . . .93(2) no C5 H51 . . .935(18) no C7 H71 . . .975(17) no C9 H91 . . .938(18) no C10 H101 . . .950(17) no C11 H111 . . .93(2) no C12 H121 . . .922(19) no C14 H141 . . .97(2) no C16 H161 . . .91(3) no C17 H171 . . .872(19) no C18 H181 . . .948(17) no C19 H191 . . .93(2) no