#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011809.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_2011809 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 277 _journal_page_last 280 _publ_section_title ; Fluoro-derivatives of bis(salicylideneaminato-N,O)copper(II) and -oxovanadium(IV) ; loop_ _publ_author_name 'Burgess, John' 'Fawcett, John' 'Palma, Vitor' 'Gilani, Syeda R.' _chemical_formula_moiety 'C28 H22 Cu F2 N2 O2' _chemical_formula_sum 'C28 H22 Cu F2 N2 O2' _chemical_formula_iupac '[Cu(C14 H11 FNO )2 ]' _chemical_formula_weight 520.02 _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 10.7520(10) _cell_length_b 7.8930(10) _cell_length_c 27.391(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2324.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.486 _diffrn_ambient_temperature 150(2) 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 _atom_site_type_symbol Cu1 .0000 .0000 .0000 .0204(2) Uani d S 1 . . Cu O1 .0376(2) -.1657(3) -.04724(8) .0269(6) Uani d . 1 . . O N1 -.0710(2) -.1776(4) .04505(9) .0210(6) Uani d . 1 . . N C1 -.1806(3) -.5187(4) -.03389(12) .0234(7) Uani d . 1 . . C H1A -.2282 -.5719 -.0100 .028 Uiso calc R 1 . . H C2 -.1807(3) -.5831(5) -.08040(12) .0263(8) Uani d . 1 . . C H2A -.2288 -.6771 -.0883 .032 Uiso calc R 1 . . H C3 -.1069(3) -.5045(5) -.11568(12) .0258(8) Uani d . 1 . . C H3A -.1065 -.5465 -.1474 .031 Uiso calc R 1 . . H C4 -.0347(3) -.3663(5) -.10444(12) .0247(8) Uani d . 1 . . C H4A .0143 -.3172 -.1286 .030 Uiso calc R 1 . . H C5 -.0338(3) -.2973(4) -.05667(12) .0216(7) Uani d . 1 . . C C6 -.1109(3) -.3751(4) -.02129(11) .0206(7) Uani d . 1 . . C C7 -.1146(3) -.3194(4) .02853(11) .0209(7) Uani d . 1 . . C H7A -.1516 -.3918 .0510 .025 Uiso calc R 1 . . H C8 -.0860(3) -.1486(4) .09677(11) .0230(7) Uani d . 1 . . C C9 -.1957(4) -.1862(5) .12066(12) .0305(8) Uani d . 1 B . C H9A -.2634 -.2290 .1035 .037 Uiso calc R 1 . . H C10 -.2033(4) -.1595(6) .17005(13) .0425(11) Uani d . 1 . . C H10 -.2802 -.1852 .1863 .051 Uiso d PR .50 A 2 H F1 -.3055(5) -.1893(9) .19426(18) .0716(18) Uani d P .50 B 1 F C11 -.1064(4) -.0959(6) .19763(13) .0397(10) Uani d . 1 B . C C12 .0013(4) -.0587(6) .17221(14) .0371(10) Uani d . 1 . . C H12 .0713 -.0153 .1900 .044 Uiso d PR .50 B 1 H F1' .0930(4) .0047(6) .19738(14) .0378(11) Uani d P .50 B 2 F C13 .0135(3) -.0828(5) .12257(12) .0275(8) Uani d . 1 B . C H13A .0873 -.0553 .1067 .033 Uiso calc R 1 . . H C14 -.1177(5) -.0645(7) .25228(14) .0585(14) Uani d . 1 . . C H14D -.1989 -.0979 .2632 .088 Uiso calc R 1 B . H H14A -.1054 .0538 .2589 .088 Uiso calc R 1 . . H H14B -.0558 -.1295 .2692 .088 Uiso calc R 1 . . 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 .0207(3) .0248(3) .0158(3) -.0025(2) .0029(2) -.0002(2) O1 .0279(13) .0312(14) .0217(12) -.0054(11) .0055(11) -.0034(11) N1 .0197(14) .0293(16) .0139(13) .0044(13) .0003(11) .0014(12) C1 .0165(16) .0264(18) .0274(17) -.0008(15) .0014(13) .0022(14) C2 .0218(17) .0280(19) .0290(18) -.0004(16) -.0025(15) -.0030(15) C3 .0261(18) .0315(19) .0199(16) .0054(16) -.0033(14) -.0039(15) C4 .0237(17) .0307(19) .0198(17) .0038(15) .0012(15) .0026(15) C5 .0194(16) .0235(18) .0221(17) .0026(14) .0009(14) -.0004(14) C6 .0183(17) .0244(17) .0192(16) .0032(14) -.0007(13) .0024(14) C7 .0184(17) .0246(18) .0197(16) .0012(14) .0010(13) .0058(14) C8 .0259(17) .0259(18) .0172(16) .0017(15) .0017(14) .0025(14) C9 .0289(19) .040(2) .0227(18) .0019(18) .0034(15) -.0014(16) C10 .040(2) .062(3) .025(2) .005(2) .0124(18) .004(2) F1 .059(3) .114(5) .042(3) -.017(4) .019(3) -.007(3) C11 .051(3) .050(3) .0182(17) .007(2) .0030(18) -.0006(18) C12 .043(2) .043(2) .0249(19) .006(2) -.0049(18) -.0037(17) F1' .034(2) .060(3) .0197(19) -.008(2) -.0132(18) -.013(2) C13 .031(2) .031(2) .0205(17) -.0008(17) .0004(15) .0015(15) C14 .068(3) .087(4) .0207(19) .003(3) .002(2) -.003(2) 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 Cu1 O1 . 1.884(2) ? Cu1 O1 5 1.884(2) ? Cu1 N1 . 2.017(3) ? Cu1 N1 5 2.017(3) ? O1 C5 . 1.317(4) ? N1 C7 . 1.295(4) ? N1 C8 . 1.444(4) ? C1 C2 . 1.372(5) ? C1 C6 . 1.402(5) ? C2 C3 . 1.396(5) ? C3 C4 . 1.373(5) ? C4 C5 . 1.417(4) ? C5 C6 . 1.415(5) ? C6 C7 . 1.434(4) ? C8 C13 . 1.384(5) ? C8 C9 . 1.381(5) ? C9 C10 . 1.372(5) ? C10 F1 . 1.305(6) ? C10 C11 . 1.381(6) ? C11 C12 . 1.383(6) ? C11 C14 . 1.522(5) ? C12 F1' . 1.303(6) ? C12 C13 . 1.379(5) ?