#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101088.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_1101088 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2004 _journal_volume 60 _journal_page_first m1555 _journal_page_last m1557 _publ_section_title ; Bis[2-(phenethyliminomethyl)phenolato-\k^2^N,O]copper(II) ; loop_ _publ_author_name 'Akitsu, Takashiro' 'Einaga, Yasuaki' _chemical_formula_moiety 'C30 H28 Cu N2 O2' _chemical_formula_sum 'C30 H28 Cu N2 O2' _chemical_formula_iupac '[Cu (C15 H14 N O)2]' _chemical_formula_weight 512.09 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.943(4) _cell_length_b 11.944(5) _cell_length_c 9.102(3) _cell_angle_alpha 89.81(3) _cell_angle_beta 91.89(3) _cell_angle_gamma 75.43(3) _cell_volume 1255.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.354 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 0.0000 0.0000 0.0000 0.04100(10) Uani d S 1.00 . . Cu Cu2 0.0000 0.5000 0.5000 0.04180(10) Uani d S 1.00 . . Cu O1 -0.1000(2) 0.0348(2) -0.1688(2) 0.0596(4) Uani d . 1.00 . . O O2 -0.0998(2) 0.51650(10) 0.3307(2) 0.0607(4) Uani d . 1.00 . . O N1 -0.04500(10) -0.14980(10) 0.0299(2) 0.0402(3) Uani d . 1.00 . . N N2 -0.04520(10) 0.67180(10) 0.5301(2) 0.0407(3) Uani d . 1.00 . . N C1 -0.2118(2) -0.1040(2) -0.1410(2) 0.0407(4) Uani d . 1.00 . . C C2 -0.1893(2) -0.0049(2) -0.2057(2) 0.0419(4) Uani d . 1.00 . . C C3 -0.2666(2) 0.0519(2) -0.3192(3) 0.0516(5) Uani d . 1.00 . . C C4 -0.3612(2) 0.0138(2) -0.3629(3) 0.0575(6) Uani d . 1.00 . . C C5 -0.3841(2) -0.0829(3) -0.2975(3) 0.0645(6) Uani d . 1.00 . . C C6 -0.3098(2) -0.1408(2) -0.1887(3) 0.0545(5) Uani d . 1.00 . . C C7 -0.1346(2) -0.1730(2) -0.0313(2) 0.0415(4) Uani d . 1.00 . . C C8 0.0256(2) -0.2396(2) 0.1305(2) 0.0433(4) Uani d . 1.00 . . C C9 0.1326(2) -0.3066(2) 0.0540(3) 0.0605(6) Uani d . 1.00 . . C C10 0.2161(2) -0.3872(2) 0.1586(2) 0.0477(5) Uani d . 1.00 . . C C11 0.1926(2) -0.4866(2) 0.2124(3) 0.0580(5) Uani d . 1.00 . . C C12 0.2691(3) -0.5575(2) 0.3126(3) 0.0701(7) Uani d . 1.00 . . C C13 0.3686(3) -0.5290(3) 0.3583(3) 0.0805(9) Uani d . 1.00 . . C C14 0.3928(3) -0.4317(3) 0.3049(4) 0.0852(9) Uani d . 1.00 . . C C15 0.3171(2) -0.3612(2) 0.2060(3) 0.0634(6) Uani d . 1.00 . . C C16 -0.2125(2) 0.7107(2) 0.3596(2) 0.0412(4) Uani d . 1.00 . . C C17 -0.1900(2) 0.6011(2) 0.2951(2) 0.0437(4) Uani d . 1.00 . . C C18 -0.2672(2) 0.5829(2) 0.1820(3) 0.0531(5) Uani d . 1.00 . . C C19 -0.3629(2) 0.6689(2) 0.1405(3) 0.0612(6) Uani d . 1.00 . . C C20 -0.3863(2) 0.7759(2) 0.2056(3) 0.0668(7) Uani d . 1.00 . . C C21 -0.3117(2) 0.7968(2) 0.3136(3) 0.0567(5) Uani d . 1.00 . . C C22 -0.1352(2) 0.7405(2) 0.4689(2) 0.0430(4) Uani d . 1.00 . . C C23 0.0250(2) 0.7260(2) 0.6305(2) 0.0442(4) Uani d . 1.00 . . C C24 0.1312(2) 0.7415(2) 0.5539(3) 0.0596(6) Uani d . 1.00 . . C C25 0.2135(2) 0.7803(2) 0.6587(2) 0.0465(5) Uani d . 1.00 . . C C26 0.3144(2) 0.7033(2) 0.7089(3) 0.0608(6) Uani d . 1.00 . . C C27 0.3890(2) 0.7348(3) 0.8086(4) 0.0806(8) Uani d . 1.00 . . C C28 0.3650(3) 0.8445(3) 0.8608(3) 0.0796(9) Uani d . 1.00 . . C C29 0.2663(3) 0.9236(3) 0.8129(3) 0.0717(8) Uani d . 1.00 . . C C30 0.1900(2) 0.8919(2) 0.7110(3) 0.0586(6) Uani d . 1.00 . . C H1 -0.2526 0.1181 -0.3662 0.0621 Uiso calc . 1.00 . . H H2 -0.4120 0.0543 -0.4391 0.0694 Uiso calc . 1.00 . . H H3 -0.4503 -0.1086 -0.3280 0.0779 Uiso calc . 1.00 . . H H4 -0.3250 -0.2074 -0.1442 0.0655 Uiso calc . 1.00 . . H H5 -0.1520 -0.2429 -0.0013 0.0501 Uiso calc . 1.00 . . H H6 0.0484 -0.2038 0.2155 0.0523 Uiso calc . 1.00 . . H H7 -0.0190 -0.2912 0.1586 0.0523 Uiso calc . 1.00 . . H H8 0.1095 -0.3507 -0.0225 0.0729 Uiso calc . 1.00 . . H H9 0.1705 -0.2533 0.0133 0.0729 Uiso calc . 1.00 . . H H10 0.1238 -0.5068 0.1809 0.0697 Uiso calc . 1.00 . . H H11 0.2521 -0.6257 0.3495 0.0844 Uiso calc . 1.00 . . H H12 0.4207 -0.5772 0.4272 0.0967 Uiso calc . 1.00 . . H H13 0.4620 -0.4121 0.3363 0.1025 Uiso calc . 1.00 . . H H14 0.3352 -0.2935 0.1692 0.0760 Uiso calc . 1.00 . . H H15 -0.2525 0.5104 0.1340 0.0642 Uiso calc . 1.00 . . H H16 -0.4143 0.6541 0.0654 0.0737 Uiso calc . 1.00 . . H H17 -0.4534 0.8345 0.1761 0.0804 Uiso calc . 1.00 . . H H18 -0.3269 0.8706 0.3584 0.0683 Uiso calc . 1.00 . . H H19 -0.1526 0.8190 0.4989 0.0518 Uiso calc . 1.00 . . H H20 -0.0202 0.7993 0.6595 0.0535 Uiso calc . 1.00 . . H H21 0.0488 0.6777 0.7149 0.0535 Uiso calc . 1.00 . . H H22 0.1700 0.6698 0.5127 0.0717 Uiso calc . 1.00 . . H H23 0.1073 0.7978 0.4778 0.0717 Uiso calc . 1.00 . . H H24 0.3324 0.6263 0.6731 0.0732 Uiso calc . 1.00 . . H H25 0.4577 0.6797 0.8414 0.0970 Uiso calc . 1.00 . . H H26 0.4168 0.8661 0.9304 0.0955 Uiso calc . 1.00 . . H H27 0.2498 1.0003 0.8494 0.0864 Uiso calc . 1.00 . . H H28 0.1218 0.9472 0.6778 0.0704 Uiso calc . 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 0.0358(2) 0.0481(2) 0.0405(2) -0.01490(10) -0.01010(10) 0.01130(10) Cu2 0.0364(2) 0.0447(2) 0.0410(2) -0.00560(10) -0.00940(10) -0.00670(10) O1 0.0580(9) 0.0700(10) 0.0582(9) -0.0343(8) -0.0263(8) 0.0270(8) O2 0.0596(10) 0.0521(9) 0.0593(10) 0.0032(7) -0.0271(8) -0.0141(7) N1 0.0376(8) 0.0439(8) 0.0375(8) -0.0080(6) -0.0025(6) 0.0079(6) N2 0.0379(8) 0.0483(9) 0.0374(8) -0.0139(7) -0.0023(7) -0.0067(7) C1 0.0369(9) 0.0480(10) 0.0381(10) -0.0120(8) -0.0029(7) -0.0013(8) C2 0.0377(10) 0.0490(10) 0.0393(10) -0.0122(8) -0.0076(8) 0.0023(8) C3 0.0500(10) 0.0560(10) 0.0480(10) -0.0140(10) -0.0147(9) 0.0084(9) C4 0.0450(10) 0.0730(10) 0.0510(10) -0.0100(10) -0.0168(10) 0.0040(10) C5 0.0510(10) 0.090(2) 0.0580(10) -0.0310(10) -0.0170(10) 0.0050(10) C6 0.0510(10) 0.0670(10) 0.0520(10) -0.0280(10) -0.0068(10) 0.0030(10) C7 0.0420(10) 0.0425(10) 0.0404(10) -0.0119(8) 0.0000(8) 0.0031(8) C8 0.0440(10) 0.0470(10) 0.0379(10) -0.0085(8) -0.0025(8) 0.0101(8) C9 0.0550(10) 0.071(2) 0.0420(10) 0.0090(10) 0.0042(10) 0.0130(10) C10 0.0470(10) 0.0500(10) 0.0380(10) 0.0010(9) 0.0035(8) 0.0052(8) C11 0.0610(10) 0.0590(10) 0.0530(10) -0.0140(10) 0.0030(10) 0.0030(10) C12 0.087(2) 0.0520(10) 0.062(2) 0.0000(10) 0.0160(10) 0.0180(10) C13 0.065(2) 0.092(2) 0.064(2) 0.017(2) -0.0020(10) 0.0250(10) C14 0.053(2) 0.113(3) 0.084(2) -0.012(2) -0.0160(10) 0.014(2) C15 0.0560(10) 0.0630(10) 0.070(2) -0.0130(10) 0.0010(10) 0.0080(10) C16 0.0380(10) 0.0460(10) 0.0384(10) -0.0092(8) -0.0029(8) 0.0023(8) C17 0.0400(10) 0.0480(10) 0.0410(10) -0.0096(8) -0.0075(8) 0.0031(8) C18 0.0520(10) 0.0570(10) 0.0490(10) -0.0142(10) -0.0144(10) -0.0005(9) C19 0.0490(10) 0.078(2) 0.0540(10) -0.0150(10) -0.0190(10) 0.0060(10) C20 0.0530(10) 0.074(2) 0.062(2) 0.0040(10) -0.0180(10) 0.0050(10) C21 0.0540(10) 0.0540(10) 0.0540(10) 0.0000(10) -0.0080(10) 0.0005(10) C22 0.0450(10) 0.0433(10) 0.0420(10) -0.0121(8) 0.0004(8) -0.0033(8) C23 0.0460(10) 0.0510(10) 0.0382(10) -0.0171(9) -0.0020(8) -0.0102(8) C24 0.0550(10) 0.091(2) 0.0420(10) -0.0350(10) 0.0020(10) -0.0150(10) C25 0.0460(10) 0.0630(10) 0.0380(10) -0.0260(10) 0.0040(8) -0.0074(9) C26 0.0540(10) 0.0660(10) 0.0640(10) -0.0170(10) 0.0010(10) -0.0080(10) C27 0.0510(10) 0.115(3) 0.074(2) -0.018(2) -0.0110(10) -0.009(2) C28 0.061(2) 0.133(3) 0.061(2) -0.053(2) 0.0000(10) -0.025(2) C29 0.090(2) 0.076(2) 0.065(2) -0.048(2) 0.0200(10) -0.0270(10) C30 0.0610(10) 0.0600(10) 0.0560(10) -0.0180(10) 0.0060(10) -0.0040(10)