data_2006409 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1012 _journal_page_last 1013 _publ_section_title ; [Bis(salicylidene)-1,4-diaminobutane]copper(II) ; loop_ _publ_author_name 'Yao, Hsueh-Hua' 'Lo, Jem-Mau' 'Chen, Bor-Hann' 'Lu*, Tian-Huey' _chemical_formula_moiety '[Cu (C18 H18 N2 O2)]' _chemical_formula_sum 'C18 H18 Cu N2 O2' _chemical_formula_weight 357.90 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z x,1/2-y,1/2+z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 10.3733(10) _cell_length_b 14.724(3) _cell_length_c 20.4710(10) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 3126.6(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.521 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .040 _refine_ls_wR_factor_obs .032 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_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Cu .08853(4) .03057(3) .35559(2) .0340(3) Uij ? . Cu O1 -.0791(2) .05894(18) .38653(11) .0414(16) Uij ? . O O2 .0119(3) -.06605(18) .30760(12) .0428(16) Uij ? . O N1 .1781(3) .0828(2) .43355(15) .0324(18) Uij ? . N N2 .2144(3) .0576(2) .28822(14) .0332(17) Uij ? . N C1 -.1130(4) .0959(3) .44157(19) .036(2) Uij ? . C C2 -.2452(4) .1133(3) .4540(2) .047(3) Uij ? . C C3 -.2864(4) .1470(3) .5133(2) .056(3) Uij ? . C C4 -.1985(5) .1656(3) .5626(2) .060(3) Uij ? . C C5 -.0690(5) .1532(3) .5515(2) .050(3) Uij ? . C C6 -.0234(4) .1197(3) .49097(18) .035(2) Uij ? . C C7 .1135(4) .1107(3) .48330(17) .033(2) Uij ? . C C8 .3196(4) .0836(3) .4445(2) .043(3) Uij ? . C C9 .3996(4) .0431(3) .3904(2) .050(3) Uij ? . C C10 .4241(4) .1056(3) .3313(2) .048(3) Uij ? . C C11 .3008(4) .1349(3) .29819(19) .041(2) Uij ? . C C12 .2309(4) .0112(3) .23544(18) .037(2) Uij ? . C C13 .1579(4) -.0679(3) .21645(18) .035(2) Uij ? . C C14 .1924(4) -.1094(3) .15697(19) .046(3) Uij ? . C C15 .1252(4) -.1815(3) .1334(2) .056(3) Uij ? . C C16 .0195(4) -.2147(3) .1684(2) .048(3) Uij ? . C C17 -.0175(4) -.1754(3) .22613(19) .043(3) Uij ? . C C18 .0511(4) -.1017(3) .25243(19) .033(2) Uij ? . C H2 -.317 .101 .414 .0574 Uiso ? . H H3 -.389 .159 .522 .0622 Uiso ? . H H4 -.232 .190 .611 .0672 Uiso ? . H H5 .000 .170 .591 .0609 Uiso ? . H H7 .173 .132 .526 .0409 Uiso ? . H H8a .351 .155 .451 .0544 Uiso ? . H H8b .341 .049 .490 .0544 Uiso ? . H H9a .491 .021 .410 .0575 Uiso ? . H H9b .347 -.016 .373 .0575 Uiso ? . H H10a .485 .071 .296 .0547 Uiso ? . H H10b .478 .166 .349 .0547 Uiso ? . H H11a .324 .168 .251 .0503 Uiso ? . H H11b .253 .187 .329 .0503 Uiso ? . H H12 .306 .036 .201 .0461 Uiso ? . H H14 .275 -.082 .127 .0556 Uiso ? . H H15 .156 -.215 .087 .0625 Uiso ? . H H16 -.037 -.274 .149 .0561 Uiso ? . H H17 -.102 -.204 .253 .0527 Uiso ? . H 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 _atom_site_aniso_type_symbol Cu .0289(2) .0436(3) .0294(2) -.0076(3) .0025(2) -.0046(3) Cu O1 .0279(15) .065(2) .0319(15) -.0015(15) .0007(13) -.0093(14) O O2 .0417(17) .0522(19) .0346(16) -.0197(15) .0065(13) -.0112(14) O N1 .0302(19) .034(2) .0329(19) -.0041(16) -.0047(16) .0021(16) N N2 .0262(18) .037(2) .0360(19) -.0079(16) .0074(15) -.0012(16) N C1 .037(3) .031(2) .039(2) -.001(2) .007(2) .007(2) C C2 .042(3) .043(3) .056(3) -.001(2) .009(2) .007(2) C C3 .049(3) .045(3) .073(4) .004(3) .031(3) .002(3) C C4 .083(4) .047(3) .050(3) -.004(3) .030(3) -.016(3) C C5 .074(4) .038(3) .038(3) -.006(3) .010(3) -.007(2) C C6 .046(3) .029(2) .030(2) -.001(2) .007(2) .0018(19) C C7 .043(3) .029(2) .027(2) -.005(2) -.0076(19) .0011(18) C C8 .033(3) .050(3) .048(3) -.005(2) -.009(2) .005(2) C C9 .030(2) .045(3) .075(3) .003(2) -.010(2) -.003(3) C C10 .033(3) .049(3) .062(3) -.012(2) .011(2) -.011(2) C C11 .041(3) .037(3) .044(3) -.012(2) .009(2) -.004(2) C C12 .029(2) .045(3) .037(2) -.003(2) .0057(19) -.002(2) C C13 .032(2) .039(3) .035(2) .001(2) .0017(19) -.0033(19) C C14 .046(3) .053(3) .039(3) -.004(3) .009(2) -.009(2) C C15 .060(3) .060(3) .047(3) .000(3) .008(3) -.023(3) C C16 .051(3) .041(3) .053(3) -.005(2) -.008(2) -.013(2) C C17 .045(3) .038(3) .045(3) -.008(2) -.002(2) -.001(2) C C18 .032(2) .034(2) .033(2) .001(2) -.0035(18) -.001(2) C 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 Cu O1 ? ? 1.898(3) yes Cu O2 ? ? 1.903(3) yes Cu N1 ? ? 2.000(3) yes Cu N2 ? ? 1.941(3) yes O1 C1 ? ? 1.299(5) n O2 C18 ? ? 1.310(5) n N1 C7 ? ? 1.287(5) n N1 C8 ? ? 1.485(5) n N2 C11 ? ? 1.463(5) n N2 C12 ? ? 1.289(5) n C1 C2 ? ? 1.418(6) n C1 C6 ? ? 1.418(6) n C2 C3 ? ? 1.379(6) n C2 H2 ? ? 1.117(4) ? C3 C4 ? ? 1.388(8) n C3 H3 ? ? 1.099(4) ? C4 C5 ? ? 1.375(7) n C4 H4 ? ? 1.109(4) ? C5 C6 ? ? 1.415(6) n C5 H5 ? ? 1.104(4) ? C6 C7 ? ? 1.435(6) n C7 H7 ? ? 1.114(4) ? C8 C9 ? ? 1.508(6) n C8 H8a ? ? 1.111(4) ? C8 H8b ? ? 1.087(4) ? C9 C10 ? ? 1.540(6) ? C9 H9a ? ? 1.081(4) ? C9 H9b ? ? 1.085(4) ? C10 C11 ? ? 1.512(6) n C10 H10a ? ? 1.083(4) ? C10 H10b ? ? 1.109(4) ? C11 H11a ? ? 1.100(4) ? C11 H11b ? ? 1.104(4) ? C12 C13 ? ? 1.442(6) ? C12 H12 ? ? 1.114(4) ? C13 C14 ? ? 1.409(5) n C13 C18 ? ? 1.420(5) n C14 C15 ? ? 1.358(6) n C14 H14 ? ? 1.125(4) ? C15 C16 ? ? 1.397(7) n C15 H15 ? ? 1.114(4) ? C16 C17 ? ? 1.371(6) ? C16 H16 ? ? 1.125(4) ? C17 C18 ? ? 1.405(6) ? C17 H17 ? ? 1.120(4) ?