data_2014374 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first m87 _journal_page_last m89 _publ_section_title ; {2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}copper(II) ; loop_ _publ_author_name 'Mahbod Morshedi' 'Soraia Meghdadi' 'Schenk, Kurt J.' _chemical_formula_moiety 'C22 H27 Cu N3 O2' _chemical_formula_sum 'C22 H27 Cu N3 O2' _chemical_formula_iupac '[Cu (C22 H27 N3 O2)]' _chemical_formula_weight 429.01 _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.120(4) _cell_length_b 11.317(2) _cell_length_c 19.777(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4055.6(14) _cell_formula_units_Z 8 _cell_measurement_temperature 293.0(10) _exptl_crystal_density_diffrn 1.405 _diffrn_ambient_temperature 293.0(10) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.412757(14) 0.56012(2) 0.113790(12) 0.03529(8) Uani d . 1 . . O O11 0.38409(10) 0.55066(15) 0.01873(8) 0.0463(4) Uani d . 1 . . C C11 0.31948(12) 0.50527(19) 0.00426(10) 0.0360(4) Uani d . 1 . . C C12 0.27829(14) 0.5548(2) -0.04932(11) 0.0455(5) Uani d . 1 . . H H12 0.2973 0.6196 -0.0724 0.055 Uiso calc R 1 . . C C13 0.21117(15) 0.5103(3) -0.06835(13) 0.0541(6) Uani d . 1 . . H H13 0.1852 0.5459 -0.1034 0.065 Uiso calc R 1 . . C C14 0.18151(15) 0.4130(3) -0.03590(14) 0.0584(7) Uani d . 1 . . H H14 0.1356 0.3835 -0.0485 0.070 Uiso calc R 1 . . C C15 0.22097(13) 0.3606(2) 0.01521(13) 0.0477(6) Uani d . 1 . . H H15 0.2016 0.2940 0.0363 0.057 Uiso calc R 1 . . C C16 0.28970(12) 0.40421(19) 0.03690(10) 0.0349(4) Uani d . 1 . . C C17 0.33021(12) 0.34112(18) 0.09031(11) 0.0360(4) Uani d . 1 . . N N11 0.37899(10) 0.39469(16) 0.12624(9) 0.0368(4) Uani d . 1 . . C C18 0.31289(16) 0.2114(2) 0.10016(14) 0.0537(6) Uani d . 1 . . H H18A 0.3575 0.1694 0.1105 0.080 Uiso calc R 1 . . H H18B 0.2917 0.1801 0.0595 0.080 Uiso calc R 1 . . H H18C 0.2785 0.2025 0.1367 0.080 Uiso calc R 1 . . C C19 0.41936(14) 0.3328(2) 0.18015(13) 0.0475(5) Uani d . 1 . . H H19A 0.3948 0.2587 0.1901 0.057 Uiso calc R 1 . . H H19B 0.4187 0.3806 0.2209 0.057 Uiso calc R 1 . . C C110 0.49912(15) 0.3082(3) 0.16009(15) 0.0585(7) Uani d . 1 . . H H11A 0.5179 0.2448 0.1882 0.070 Uiso calc R 1 . . H H11B 0.4999 0.2807 0.1136 0.070 Uiso calc R 1 . . C C111 0.54965(15) 0.4119(3) 0.16621(15) 0.0629(8) Uani d . 1 . . H H11C 0.5457 0.4431 0.2117 0.075 Uiso calc R 1 . . H H11D 0.6000 0.3846 0.1602 0.075 Uiso calc R 1 . . N N3 0.53594(10) 0.50848(19) 0.11815(11) 0.0467(5) Uani d . 1 . . H H3 0.5512 0.4860 0.0762 0.056 Uiso calc R 1 . . C C211 0.57754(14) 0.6134(3) 0.13921(17) 0.0633(8) Uani d . 1 . . H H21A 0.6278 0.5900 0.1493 0.076 Uiso calc R 1 . . H H21B 0.5559 0.6440 0.1805 0.076 Uiso calc R 1 . . C C210 0.57926(15) 0.7104(3) 0.08752(19) 0.0699(9) Uani d . 1 . . H H21C 0.6162 0.6911 0.0538 0.084 Uiso calc R 1 . . H H21D 0.5946 0.7829 0.1096 0.084 Uiso calc R 1 . . C C29 0.50617(16) 0.7330(3) 0.05163(14) 0.0604(7) Uani d . 1 . . H H29A 0.5070 0.8107 0.0309 0.073 Uiso calc R 1 . . H H29B 0.4993 0.6749 0.0161 0.073 Uiso calc R 1 . . C C28 0.4500(2) 0.9398(2) 0.12135(16) 0.0663(8) Uani d . 1 . . H H28A 0.5024 0.9368 0.1142 0.099 Uiso calc R 1 . . H H28B 0.4396 0.9875 0.1603 0.099 Uiso calc R 1 . . H H28C 0.4266 0.9737 0.0823 0.099 Uiso calc R 1 . . N N21 0.44466(11) 0.72593(17) 0.09970(10) 0.0413(4) Uani d . 1 . . C C27 0.42087(13) 0.8160(2) 0.13258(12) 0.0437(5) Uani d . 1 . . C C26 0.36359(12) 0.7996(2) 0.18425(12) 0.0396(5) Uani d . 1 . . C C25 0.31391(15) 0.8916(2) 0.19930(14) 0.0528(6) Uani d . 1 . . H H25 0.3172 0.9618 0.1750 0.063 Uiso calc R 1 . . C C24 0.26119(16) 0.8816(3) 0.24804(17) 0.0645(8) Uani d . 1 . . H H24 0.2270 0.9418 0.2549 0.077 Uiso calc R 1 . . C C23 0.25943(16) 0.7806(3) 0.28702(16) 0.0639(8) Uani d . 1 . . H H23 0.2254 0.7746 0.3221 0.077 Uiso calc R 1 . . C C22 0.30711(15) 0.6888(2) 0.27481(13) 0.0528(6) Uani d . 1 . . H H22 0.3055 0.6225 0.3026 0.063 Uiso calc R 1 . . C C21 0.35865(13) 0.6923(2) 0.22116(11) 0.0405(5) Uani d . 1 . . O O21 0.39974(10) 0.59915(15) 0.20949(8) 0.0463(4) Uani d . 1 . . 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 Cu 0.03731(13) 0.03430(13) 0.03426(13) -0.00091(11) 0.00027(11) -0.00070(11) O11 0.0531(9) 0.0494(9) 0.0362(8) -0.0162(8) -0.0044(7) 0.0054(7) C11 0.0413(11) 0.0351(10) 0.0315(10) 0.0048(9) 0.0011(9) -0.0036(8) C12 0.0566(14) 0.0423(12) 0.0375(11) 0.0083(11) -0.0005(10) 0.0028(10) C13 0.0543(15) 0.0663(17) 0.0418(13) 0.0176(13) -0.0087(11) 0.0000(12) C14 0.0409(13) 0.082(2) 0.0520(15) -0.0036(13) -0.0088(11) -0.0033(14) C15 0.0419(12) 0.0560(14) 0.0452(13) -0.0054(11) 0.0014(10) 0.0006(11) C16 0.0356(10) 0.0364(10) 0.0326(10) 0.0030(8) 0.0026(8) -0.0025(8) C17 0.0381(10) 0.0320(10) 0.0379(10) 0.0018(8) 0.0045(9) 0.0008(8) N11 0.0386(9) 0.0370(9) 0.0349(9) 0.0022(8) -0.0014(7) 0.0043(7) C18 0.0676(16) 0.0348(12) 0.0585(16) -0.0035(11) -0.0061(13) 0.0015(11) C19 0.0495(13) 0.0475(13) 0.0456(12) 0.0021(11) -0.0068(11) 0.0115(10) C110 0.0561(15) 0.0615(16) 0.0579(15) 0.0165(13) -0.0077(13) 0.0117(13) C111 0.0407(13) 0.087(2) 0.0605(17) 0.0101(14) -0.0071(12) 0.0105(15) N3 0.0358(9) 0.0560(12) 0.0483(11) 0.0005(9) 0.0021(8) -0.0081(10) C211 0.0376(13) 0.0727(19) 0.080(2) -0.0035(12) 0.0020(12) -0.0267(16) C210 0.0469(15) 0.0609(17) 0.102(2) -0.0153(13) 0.0285(16) -0.0262(17) C29 0.0734(18) 0.0526(15) 0.0554(15) -0.0184(14) 0.0249(14) -0.0066(12) C28 0.084(2) 0.0401(13) 0.075(2) -0.0084(14) 0.0089(17) 0.0012(14) N21 0.0447(10) 0.0396(10) 0.0396(10) -0.0054(8) 0.0053(8) -0.0020(8) C27 0.0477(13) 0.0365(11) 0.0470(12) -0.0031(10) -0.0046(10) 0.0013(9) C26 0.0387(11) 0.0373(11) 0.0428(11) 0.0020(9) -0.0048(9) -0.0060(9) C25 0.0552(14) 0.0437(13) 0.0594(16) 0.0088(12) -0.0099(13) -0.0108(12) C24 0.0491(15) 0.0639(18) 0.080(2) 0.0106(14) -0.0021(14) -0.0324(16) C23 0.0517(15) 0.0718(19) 0.0681(18) -0.0134(14) 0.0182(13) -0.0339(15) C22 0.0632(16) 0.0487(14) 0.0464(13) -0.0138(12) 0.0107(12) -0.0136(11) C21 0.0439(11) 0.0418(12) 0.0357(11) -0.0011(10) -0.0018(9) -0.0086(9) O21 0.0636(11) 0.0398(8) 0.0353(8) 0.0089(8) 0.0025(7) 0.0004(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu O11 . 1.9533(16) ? Cu O21 . 1.9578(16) ? Cu N21 . 1.9832(19) ? Cu N11 . 1.9850(19) ? Cu N3 . 2.309(2) ? O11 C11 . 1.310(3) ? C11 C12 . 1.412(3) ? C11 C16 . 1.420(3) ? C12 C13 . 1.369(4) ? C12 H12 . 0.9300 ? C13 C14 . 1.383(4) ? C13 H13 . 0.9300 ? C14 C15 . 1.373(4) ? C14 H14 . 0.9300 ? C15 C16 . 1.407(3) ? C15 H15 . 0.9300 ? C16 C17 . 1.471(3) ? C17 N11 . 1.286(3) ? C17 C18 . 1.513(3) ? N11 C19 . 1.471(3) ? C18 H18A . 0.9600 ? C18 H18B . 0.9600 ? C18 H18C . 0.9600 ? C19 C110 . 1.524(4) ? C19 H19A . 0.9700 ? C19 H19B . 0.9700 ? C110 C111 . 1.493(4) ? C110 H11A . 0.9700 ? C110 H11B . 0.9700 ? C111 N3 . 1.470(4) ? C111 H11C . 0.9700 ? C111 H11D . 0.9700 ? N3 C211 . 1.467(3) ? N3 H3 . 0.9100 ? C211 C210 . 1.501(5) ? C211 H21A . 0.9700 ? C211 H21B . 0.9700 ? C210 C29 . 1.524(4) ? C210 H21C . 0.9700 ? C210 H21D . 0.9700 ? C29 N21 . 1.467(3) ? C29 H29A . 0.9700 ? C29 H29B . 0.9700 ? C28 C27 . 1.514(3) ? C28 H28A . 0.9600 ? C28 H28B . 0.9600 ? C28 H28C . 0.9600 ? N21 C27 . 1.284(3) ? C27 C26 . 1.468(3) ? C26 C25 . 1.408(3) ? C26 C21 . 1.419(3) ? C25 C24 . 1.362(4) ? C25 H25 . 0.9300 ? C24 C23 . 1.380(5) ? C24 H24 . 0.9300 ? C23 C22 . 1.373(4) ? C23 H23 . 0.9300 ? C22 C21 . 1.414(3) ? C22 H22 . 0.9300 ? C21 O21 . 1.312(3) ?