#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011032.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011032 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e233 _journal_page_last e235 _publ_section_title ; Four copper(II) complexes with tripodal potentially tetradentate ligands ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kani, Yoshiyuki' 'Ohba, Shigeru' 'Ito, Sayo' 'Nishida, Yuzo' _chemical_formula_moiety 'C19 H26 Cl Cu N4 1+, P1 F6 1-' _chemical_formula_sum 'C19 H26 Cl Cu F6 N4 P' _chemical_formula_iupac '[Cu (C19 H26 N4) Cl] P F6' _chemical_formula_weight 554.41 _symmetry_cell_setting monoclinic 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 11.855(3) _cell_length_b 15.258(2) _cell_length_c 13.186(3) _cell_angle_alpha 90 _cell_angle_beta 105.14(2) _cell_angle_gamma 90 _cell_volume 2302.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 299 _exptl_crystal_density_diffrn 1.599 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 _atom_site_type_symbol Cu1 .85260(4) .07907(3) .00216(4) .0493(2) Uani 1.00 Cu Cl1 .96610(10) .15244(9) -.08080(10) .0729(4) Uani 1.00 Cl P1 .35610(10) .13326(8) -.37571(10) .0655(4) Uani 1.00 P F1 .2400(4) .0775(3) -.4051(4) .137(2) Uani 1.00 F F2 .3049(4) .2016(3) -.4638(4) .153(2) Uani 1.00 F F3 .3086(4) .1851(3) -.2936(4) .150(2) Uani 1.00 F F4 .4062(3) .0630(3) -.2877(3) .1070(10) Uani 1.00 F F5 .4700(3) .1899(3) -.3446(3) .1120(10) Uani 1.00 F F6 .4120(5) .0785(3) -.4510(3) .144(2) Uani 1.00 F N1 .9544(3) .0936(2) .1488(3) .0590(10) Uani 1.00 N N2 .7619(3) -.0055(2) .0733(3) .0520(9) Uani 1.00 N N3 .7592(3) .0177(2) -.1264(2) .0489(9) Uani 1.00 N N4 .7161(3) .1857(2) .0383(2) .0501(9) Uani 1.00 N C1 1.0384(4) .1551(4) .1794(4) .0720(10) Uani 1.00 C C2 1.0948(5) .1671(5) .2849(5) .094(2) Uani 1.00 C C3 1.0629(6) .1157(5) .3577(5) .101(2) Uani 1.00 C C4 .9784(5) .0536(4) .3260(4) .089(2) Uani 1.00 C C5 .9246(4) .0431(3) .2195(4) .0640(10) Uani 1.00 C C6 .8343(4) -.0264(4) .1798(3) .0670(10) Uani 1.00 C C7 .7348(4) -.0840(3) .0052(4) .0610(10) Uani 1.00 C C8 .7071(4) -.0564(3) -.1083(3) .0520(10) Uani 1.00 C C9 .6371(4) -.1048(3) -.1891(4) .0630(10) Uani 1.00 C C10 .6231(4) -.0767(3) -.2909(4) .0680(10) Uani 1.00 C C11 .6767(4) -.0006(3) -.3098(3) .0680(10) Uani 1.00 C C12 .7434(4) .0444(3) -.2266(3) .0590(10) Uani 1.00 C C13 .6497(4) .0382(3) .0753(4) .0620(10) Uani 1.00 C C14 .6688(4) .1327(3) .1108(3) .0590(10) Uani 1.00 C C15 .6223(4) .2086(3) -.0571(3) .0580(10) Uani 1.00 C C16 .6654(4) .2684(3) -.1280(3) .0660(10) Uani 1.00 C C17 .7163(5) .3519(3) -.0728(4) .079(2) Uani 1.00 C C18 .8090(5) .3298(3) .0263(4) .073(2) Uani 1.00 C C19 .7635(4) .2679(3) .0949(3) .0620(10) Uani 1.00 C H1 1.0595 .1911 .1274 .0861 Uiso 1.00 H H2 1.1549 .2106 .3063 .1125 Uiso 1.00 H H3 1.1001 .1233 .4311 .1212 Uiso 1.00 H H4 .9560 .0173 .3769 .1062 Uiso 1.00 H H5 .7847 -.0308 .2266 .0807 Uiso 1.00 H H6 .8729 -.0815 .1778 .0807 Uiso 1.00 H H7 .8010 -.1226 .0204 .0738 Uiso 1.00 H H8 .6687 -.1138 .0182 .0738 Uiso 1.00 H H9 .5990 -.1570 -.1746 .0759 Uiso 1.00 H H10 .5762 -.1100 -.3484 .0813 Uiso 1.00 H H11 .6671 .0203 -.3802 .0820 Uiso 1.00 H H12 .7809 .0974 -.2398 .0714 Uiso 1.00 H H13 .5978 .0367 .0059 .0742 Uiso 1.00 H H14 .6151 .0070 .1228 .0742 Uiso 1.00 H H15 .7228 .1342 .1792 .0709 Uiso 1.00 H H16 .5954 .1572 .1145 .0709 Uiso 1.00 H H17 .5937 .1558 -.0946 .0701 Uiso 1.00 H H18 .5598 .2369 -.0359 .0701 Uiso 1.00 H H19 .7248 .2388 -.1524 .0794 Uiso 1.00 H H20 .6014 .2832 -.1869 .0794 Uiso 1.00 H H21 .7505 .3858 -.1185 .0945 Uiso 1.00 H H22 .6554 .3853 -.0551 .0945 Uiso 1.00 H H23 .8741 .3030 .0076 .0877 Uiso 1.00 H H24 .8344 .3828 .0647 .0877 Uiso 1.00 H H25 .7022 .2965 .1176 .0746 Uiso 1.00 H H26 .8260 .2531 .1549 .0746 Uiso 1.00 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 Cu1 .0438(3) .0582(3) .0480(3) -.0068(2) .0156(2) -.0054(2) Cl1 .0632(7) .0835(8) .0832(8) -.0214(6) .0391(6) -.0119(6) P1 .0777(8) .0535(7) .0613(7) -.0110(6) .0113(6) -.0022(5) F1 .118(3) .113(3) .146(4) -.052(2) -.024(3) .031(3) F2 .146(3) .114(3) .161(4) -.017(3) -.027(3) .072(3) F3 .180(4) .106(3) .206(5) -.001(3) .125(4) -.036(3) F4 .117(3) .115(3) .090(2) .018(2) .028(2) .035(2) F5 .093(2) .123(3) .120(3) -.043(2) .029(2) -.023(2) F6 .253(6) .108(3) .090(3) -.012(3) .080(3) -.025(2) N1 .045(2) .071(2) .056(2) .004(2) .007(2) -.008(2) N2 .047(2) .055(2) .055(2) .003(2) .0150(10) .007(2) N3 .051(2) .047(2) .049(2) -.006(2) .0160(10) -.0050(10) N4 .049(2) .056(2) .047(2) .006(2) .0150(10) .0000(10) C1 .048(2) .082(3) .081(3) .004(2) .009(2) -.024(3) C2 .056(3) .112(5) .098(4) .010(3) -.008(3) -.038(4) C3 .075(4) .140(6) .070(4) .019(4) -.011(3) -.026(4) C4 .073(3) .122(5) .062(3) .025(3) .001(3) -.003(3) C5 .053(2) .080(3) .058(3) .022(2) .010(2) -.001(2) C6 .069(3) .081(3) .052(2) .011(2) .016(2) .011(2) C7 .059(2) .051(2) .073(3) -.002(2) .015(2) .011(2) C8 .048(2) .046(2) .063(3) .002(2) .015(2) .000(2) C9 .052(2) .053(2) .082(3) -.007(2) .013(2) -.009(2) C10 .063(3) .073(3) .062(3) -.004(2) .008(2) -.016(2) C11 .078(3) .069(3) .055(3) .000(3) .013(2) -.009(2) C12 .073(3) .055(2) .053(2) -.001(2) .021(2) .000(2) C13 .050(2) .072(3) .069(3) .000(2) .026(2) .010(2) C14 .052(2) .076(3) .055(2) .010(2) .024(2) .002(2) C15 .051(2) .065(3) .055(2) .007(2) .007(2) -.008(2) C16 .080(3) .063(3) .052(2) .009(2) .011(2) .002(2) C17 .092(4) .063(3) .080(3) .003(3) .022(3) .004(3) C18 .079(3) .060(3) .083(3) -.009(2) .025(3) -.023(2) C19 .063(3) .066(3) .055(2) .009(2) .012(2) -.015(2) 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 Cu1 Cl1 . . 2.2430(10) yes Cu1 N1 . . 2.006(3) yes Cu1 N2 . . 2.056(3) yes Cu1 N3 . . 1.998(3) yes Cu1 N4 . . 2.428(3) yes P1 F1 . . 1.579(4) no P1 F2 . . 1.561(4) no P1 F3 . . 1.560(4) no P1 F4 . . 1.578(4) no P1 F5 . . 1.565(3) no P1 F6 . . 1.570(4) no N1 C1 . . 1.352(6) no N1 C5 . . 1.327(6) no N2 C6 . . 1.477(5) no N2 C7 . . 1.480(6) no N2 C13 . . 1.495(5) no N3 C8 . . 1.340(5) no N3 C12 . . 1.349(5) no N4 C14 . . 1.471(5) no N4 C15 . . 1.487(5) no N4 C19 . . 1.492(6) no C1 C2 . . 1.390(7) no C1 H1 . . .960 no C2 C3 . . 1.367(10) no C2 H2 . . .960 no C3 C4 . . 1.362(9) no C3 H3 . . .960 no C4 C5 . . 1.391(7) no C4 H4 . . .960 no C5 C6 . . 1.501(7) no C6 H5 . . .960 no C6 H6 . . .960 no C7 C8 . . 1.506(6) no C7 H7 . . .960 no C7 H8 . . .960 no C8 C9 . . 1.381(6) no C9 C10 . . 1.377(7) no C9 H9 . . .960 no C10 C11 . . 1.378(7) no C10 H10 . . .960 no C11 C12 . . 1.358(6) no C11 H11 . . .960 no C12 H12 . . .960 no C13 C14 . . 1.514(7) no C13 H13 . . .960 no C13 H14 . . .960 no C14 H15 . . .960 no C14 H16 . . .960 no C15 C16 . . 1.490(7) no C15 H17 . . .960 no C15 H18 . . .960 no C16 C17 . . 1.513(7) no C16 H19 . . .960 no C16 H20 . . .960 no C17 C18 . . 1.509(7) no C17 H21 . . .960 no C17 H22 . . .960 no C18 C19 . . 1.502(7) no C18 H23 . . .960 no C18 H24 . . .960 no C19 H25 . . .960 no C19 H26 . . .960 no