data_2006157 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 559 _journal_page_last 562 _publ_section_title ; Two TEPA--Copper(II) Complexes {TEPA is Tris[2-(2-pyridyl)ethyl]amine} ; loop_ _publ_author_name 'Alilou, El Houssine ' 'El Hallaoui, Abdelilah ' 'El Ghadraoui, El Houssine' 'Giorgi, Michel ' 'Pierrot, Marcel ' "R\'eglier, Marius" _chemical_formula_sum 'C23 H27 Cu1 F6 N4 O2 P1' _chemical_formula_iupac '[Cu (C2 H3 O2)(C21 H24 N4)] P F6' _chemical_formula_weight 600.00 _symmetry_cell_setting monoclinic _symmetry_space_group_name_h-m 'P 21/c' _cell_length_a 18.168(2) _cell_length_b 7.867(2) _cell_length_c 21.908(3) _cell_angle_alpha 90.0 _cell_angle_beta 125.58(4) _cell_angle_gamma 90.0 _cell_volume 2546(2) _cell_formula_units_z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.56(5) _diffrn_ambient_temperature 294 _refine_ls_R_factor_obs .075 _refine_ls_wR_factor_obs .098 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 Cu .19149(5) -.1037(2) -.02419(4) .0460(2) Uani ? P1 .3965(2) .1076(4) .3438(2) .0805(9) Uani ? F1 .3195(4) .146(2) .3540(4) .160(4) Uani ? F2 .4156(8) .283(2) .3501(7) .303(8) Uani ? F3 .3281(6) .135(2) .2570(4) .202(5) Uani ? F4 .4731(4) .064(2) .3370(4) .178(4) Uani ? F5 .3577(7) -.071(2) .3226(7) .241(6) Uani ? F6 .4595(5) .076(3) .4216(4) .316(9) Uani ? O1 .1358(3) .0795(6) -.0016(2) .051(2) Uani ? O2 .1146(4) .1980(9) -.1023(3) .082(2) Uani ? N1 .2520(4) -.2595(9) -.0606(3) .065(2) Uani ? N2 .3127(4) .0117(8) .0448(3) .059(2) Uani ? N3 .0622(4) -.1869(8) -.1050(3) .049(2) Uani ? N4 .2134(4) -.2782(8) .0655(3) .053(2) Uani ? C1 .3018(5) -.158(2) -.0841(4) .091(3) Uani ? C2 .3104(6) .026(2) -.0645(4) .088(3) Uani ? C3 .3579(5) .063(2) .0171(4) .065(3) Uani ? C4 .4436(6) .136(2) .0626(5) .092(4) Uani ? C5 .4825(6) .152(2) .1382(6) .098(5) Uani ? C6 .4367(6) .104(2) .1658(5) .086(4) Uani ? C7 .3513(5) .034(2) .1184(4) .065(3) Uani ? C8 .1849(5) -.367(2) -.1258(4) .075(3) Uani ? C9 .1058(6) -.259(2) -.1873(4) .078(3) Uani ? C10 .0337(5) -.236(2) -.1746(4) .061(3) Uani ? C11 -.0575(6) -.256(2) -.2307(5) .087(4) Uani ? C12 -.1193(6) -.242(2) -.2138(6) .092(4) Uani ? C13 -.0900(5) -.197(2) -.1417(5) .072(3) Uani ? C14 .0005(5) -.172(2) -.0910(4) .061(3) Uani ? C15 .3207(5) -.371(2) .0035(5) .083(3) Uani ? C16 .2853(6) -.490(2) .0359(5) .080(4) Uani ? C17 .2653(5) -.418(2) .0872(4) .066(3) Uani ? C18 .2942(6) -.500(2) .1538(5) .087(4) Uani ? C19 .2702(7) -.439(2) .1967(5) .097(4) Uani ? C20 .2165(6) -.294(2) .1758(4) .080(3) Uani ? C21 .1898(5) -.218(2) .1099(4) .061(3) Uani ? C22 .1044(5) .199(2) -.0506(4) .059(3) Uani ? C23 .0549(6) .340(2) -.0439(5) .081(3) Uani ? H1 .2740 -.1718 -.1356 .1148 Uiso calc H2 .3629 -.2016 -.0565 .1148 Uiso calc H3 .2490 .0811 -.0915 .1100 Uiso calc H4 .3399 .0924 -.0830 .1100 Uiso calc H5 .4744 .1661 .0402 .1276 Uiso calc H6 .5451 .1895 .1713 .1426 Uiso calc H7 .4625 .1365 .2179 .1155 Uiso calc H8 .3204 -.0147 .1399 .0888 Uiso calc H9 .1582 -.4605 -.1089 .0991 Uiso calc H10 .2144 -.4328 -.1478 .0991 Uiso calc H11 .0763 -.3077 -.2406 .1019 Uiso calc H12 -.0799 -.2868 -.2851 .1256 Uiso calc H27 .1311 -.1361 -.1871 .1019 Uiso calc H13 -.1881 -.2737 -.2533 .1230 Uiso calc H14 -.1362 -.1820 -.1288 .0950 Uiso calc H15 .0228 -.1468 -.0353 .0871 Uiso calc H16 .3692 -.2909 .0472 .1073 Uiso calc H17 .3545 -.4402 -.0139 .1073 Uiso calc H18 .3336 -.5874 .0646 .1109 Uiso calc H19 .2273 -.5472 -.0100 .1109 Uiso calc H20 .3339 -.6152 .1704 .1177 Uiso calc H21 .2926 -.4956 .2488 .1274 Uiso calc H22 .1964 -.2488 .2088 .0932 Uiso calc H23 .1494 -.1096 .0931 .0838 Uiso calc H24 .0335 .4296 -.0869 .1054 Uiso calc H25 -.0011 .2978 -.0479 .1054 Uiso calc H26 .0970 .4042 .0068 .1054 Uiso calc 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 .0563(3) .0418(5) .0466(3) -.0043(4) .0338(2) -.0026(4) P1 .070(2) .074(2) .091(2) .011(2) .0429(8) .012(2) F1 .113(3) .187(8) .184(4) -.001(4) .089(3) -.055(5) F2 .40(2) .066(5) .53(2) -.071(6) .323(7) -.051(7) F3 .179(6) .28(2) .150(5) .049(7) .096(3) .061(6) F4 .155(3) .24(2) .209(4) .059(5) .146(2) .042(6) F5 .213(6) .125(7) .39(2) -.050(6) .177(6) -.064(8) F6 .086(4) .74(3) .087(4) .06(2) .028(3) .097(9) O1 .064(2) .041(3) .048(2) .001(2) .033(2) .003(2) O2 .119(3) .076(4) .075(2) .008(3) .070(2) .014(3) N1 .074(3) .054(4) .087(3) -.006(3) .058(2) -.015(3) N2 .066(3) .037(4) .078(3) -.007(3) .044(2) .001(3) N3 .059(3) .043(3) .043(2) -.002(3) .029(2) .000(3) N4 .059(3) .038(4) .056(3) -.002(3) .030(2) .005(3) C1 .109(3) .098(8) .123(4) -.026(4) .101(2) -.029(4) C2 .116(4) .079(7) .109(4) -.015(5) .088(2) .007(4) C3 .077(3) .044(5) .099(4) -.007(3) .064(2) -.003(4) C4 .076(4) .067(7) .145(6) -.001(4) .071(3) .008(5) C5 .058(5) .061(6) .130(7) -.006(5) .029(5) -.002(6) C6 .071(5) .061(6) .090(5) -.011(5) .027(4) -.005(5) C7 .066(4) .048(5) .062(4) -.007(4) .026(3) -.004(4) C8 .077(4) .087(7) .068(3) -.009(5) .045(2) -.028(4) C9 .097(5) .086(7) .056(3) -.017(5) .046(2) -.022(4) C10 .076(4) .051(5) .051(3) .003(4) .035(2) -.001(3) C11 .085(5) .090(7) .051(4) .001(6) .020(3) -.011(5) C12 .062(5) .081(7) .094(6) -.001(5) .024(4) -.007(6) C13 .055(4) .069(6) .083(4) .002(4) .034(3) -.006(5) C14 .066(4) .051(5) .067(3) -.005(4) .040(2) .000(4) C15 .066(4) .082(7) .103(4) .016(4) .050(3) -.018(5) C16 .086(5) .050(6) .084(5) .013(5) .038(3) .002(4) C17 .061(4) .049(5) .071(4) -.011(4) .029(3) -.007(4) C18 .101(6) .057(6) .067(4) .011(5) .028(4) .028(4) C19 .114(6) .076(7) .076(4) .009(6) .042(4) .034(5) C20 .094(4) .092(7) .063(3) -.011(5) .051(2) .014(4) C21 .066(4) .058(5) .054(3) -.004(4) .032(2) .004(4) C22 .063(4) .045(5) .068(3) -.010(4) .038(2) -.004(4) C23 .078(4) .049(5) .127(5) .014(4) .066(3) .028(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu O1 1.983(6) yes Cu N1 2.089(8) yes Cu N2 2.021(5) yes Cu N3 2.059(5) yes Cu N4 2.234(7) yes O1 C22 1.284(9) no O2 C22 1.25(2) no N1 C1 1.50(2) no N1 C8 1.488(9) no N1 C15 1.50(2) no N2 C3 1.34(2) no N2 C7 1.34(2) no N3 C10 1.35(2) no N3 C14 1.33(2) no N4 C17 1.34(2) no N4 C21 1.36(2) no C1 C2 1.50(2) no C2 C3 1.49(2) no C3 C4 1.40(2) no C4 C5 1.38(2) no C5 C6 1.34(2) no C6 C7 1.38(2) no C8 C9 1.53(2) no C9 C10 1.50(2) no C10 C11 1.38(2) no C11 C12 1.38(2) no C12 C13 1.39(2) no C13 C14 1.36(2) no C15 C16 1.52(2) no C16 C17 1.48(2) no C17 C18 1.39(2) no C18 C19 1.33(2) no C19 C20 1.39(2) no C20 C21 1.37(2) no C22 C23 1.49(2) no P1 F1 1.57(2) no P1 F2 1.41(2) no P1 F3 1.568(8) no P1 F4 1.52(2) no P1 F5 1.52(2) no P1 F6 1.416(8) no