#------------------------------------------------------------------------------ #$Date: 2015-03-26 11:32:07 +0200 (Thu, 26 Mar 2015) $ #$Revision: 134416 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/08/4030871.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_4030871 loop_ _publ_author_name 'Yao, H. H.' 'Huang, W. T.' 'Lo, J. M.' 'Liao, F. L.' 'Wang, S. L.' _publ_section_title ; Molecular structures of two cu5II) complexes with tetradentate imine-phenols ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 355 _journal_page_last 366 _journal_volume 34 _journal_year 1997 _chemical_formula_sum 'C20 H16 Cu N2 O3' _chemical_formula_weight 395.9 _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 31.6778(2) _cell_length_b 31.6778(2) _cell_length_c 9.0834(2) _cell_volume 7893.85(19) _diffrn_ambient_temperature 296 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.267 _exptl_crystal_density_diffrn 1.499 _exptl_crystal_F_000 3654 _refine_ls_goodness_of_fit_ref 1.47 _refine_ls_number_parameters 235 _refine_ls_number_reflns 1850 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_gt 0.0543 _[local]_cod_data_source_file EJSSIC-1997-34-355-366-2.cif _[local]_cod_data_source_block complex-2 _[local]_cod_cif_authors_sg_H-M 'R -3' _cod_original_cell_volume 7893.9(2) _cod_database_code 4030871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 1/3-x,2/3-y,2/3-z 11 1/3+y,2/3-x+y,2/3-z 12 1/3+x-y,2/3+x,2/3-z 13 2/3+x,1/3+y,1/3+z 14 2/3-y,1/3+x-y,1/3+z 15 2/3-x+y,1/3-x,1/3+z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cu Cu Uiso 0.51730(10) 0.06970(10) 0.75950(10) 1.000 0.0460(10) O1 O Uiso 0.5325(2) 0.1352(2) 0.7881(5) 1.000 0.063(3) O2 O Uiso 0.4676(2) 0.0511(2) 0.9027(5) 1.000 0.050(2) N1 N Uiso 0.5647(2) 0.0862(2) 0.6036(5) 1.000 0.043(3) N2 N Uiso 0.5063(2) 0.0040(2) 0.7328(5) 1.000 0.039(2) C1 C Uiso 0.5866(2) 0.1280(3) 0.5355(7) 1.000 0.054(4) C2 C Uiso 0.5834(2) 0.1704(2) 0.5753(8) 1.000 0.052(3) C3 C Uiso 0.6083(3) 0.2124(3) 0.4844(9) 1.000 0.074(4) C4 C Uiso 0.6089(3) 0.2547(3) 0.5150(10) 1.000 0.082(5) C5 C Uiso 0.5843(3) 0.2566(3) 0.6360(10) 1.000 0.077(4) C6 C Uiso 0.5590(3) 0.2168(3) 0.7310(9) 1.000 0.070(4) C7 C Uiso 0.5572(2) 0.1719(2) 0.6992(9) 1.000 0.055(3) C8 C Uiso 0.4384(2) 0.0067(2) 0.9524(7) 1.000 0.044(3) C9 C Uiso 0.4027(2) 0.0006(2) 1.0579(7) 1.000 0.048(3) C10 C Uiso 0.3721(2) -0.0447(3) 1.1172(7) 1.000 0.053(4) C11 C Uiso 0.3746(2) -0.0859(2) 1.0785(8) 1.000 0.053(3) C12 C Uiso 0.4082(2) -0.0808(2) 0.9752(7) 1.000 0.054(3) C13 C Uiso 0.4409(2) -0.0351(2) 0.9091(6) 1.000 0.041(3) C14 C Uiso 0.4747(2) -0.0343(2) 0.8029(7) 1.000 0.043(3) C15 C Uiso 0.5393(2) 0.0020(2) 0.6286(7) 1.000 0.042(3) C16 C Uiso 0.5417(2) -0.0399(2) 0.5949(7) 1.000 0.051(3) C17 C Uiso 0.5767(3) -0.0358(3) 0.4957(8) 1.000 0.058(4) C18 C Uiso 0.6085(2) 0.0079(3) 0.4293(8) 1.000 0.059(4) C19 C Uiso 0.6065(2) 0.0497(3) 0.4622(7) 1.000 0.052(4) C20 C Uiso 0.5714(2) 0.0467(2) 0.5606(7) 1.000 0.044(3) O3 O Uiso 0.5027(3) 0.1302(2) 1.1131(7) 1.000 0.109(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 Cu O2 87.9(3) yes O1 Cu N1 93.8(3) yes O1 Cu N2 176.2(4) yes O2 Cu N1 176.2(3) yes O2 Cu N2 94.4(3) yes N1 Cu N2 84.1(3) yes Cu O1 C7 126.9(5) yes Cu O2 C8 126.7(5) yes Cu N1 C1 124.6(5) yes Cu N1 C20 113.6(4) yes C1 N1 C20 121.7(6) yes Cu N2 C14 125.7(5) yes Cu N2 C15 112.6(4) yes C14 N2 C15 121.6(6) yes N1 C1 C2 125.3(6) yes C1 C2 C3 117.5(7) no C1 C2 C7 123.1(6) no C3 C2 C7 119.4(6) no C2 C3 C4 122.1(8) no C3 C4 C5 118.7(8) no C4 C5 C6 122.5(8) no C5 C6 C7 119.5(8) no O1 C7 C2 124.3(6) yes O1 C7 C6 118.1(7) yes C2 C7 C6 117.7(6) no O2 C8 C9 117.6(6) yes O2 C8 C13 124.3(6) yes C9 C8 C13 118.1(5) no C8 C9 C10 120.2(6) no C9 C10 C11 122.5(7) no C10 C11 C12 118.0(6) no C11 C12 C13 122.5(6) no C8 C13 C12 118.6(6) no C8 C13 C14 124.0(5) no C12 C13 C14 117.3(5) no N2 C14 C13 124.8(6) yes N2 C15 C16 124.9(5) yes N2 C15 C20 114.9(5) yes C16 C15 C20 120.2(6) no C15 C16 C17 118.3(6) no C16 C17 C18 121.9(8) no C17 C18 C19 120.3(7) no C18 C19 C20 119.2(7) no N1 C20 C15 114.4(6) yes N1 C20 C19 125.5(6) yes C15 C20 C19 120.1(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu O1 1.899(6) yes Cu O2 1.895(6) yes Cu N1 1.936(6) yes Cu N2 1.946(6) yes O1 C7 1.306(8) yes O2 C8 1.318(8) yes N1 C1 1.303(9) yes N1 C20 1.424(9) yes N2 C14 1.290(8) yes N2 C15 1.435(9) yes C1 C2 1.443(10) no C2 C3 1.423(10) no C2 C7 1.413(11) no C3 C4 1.359(13) no C4 C5 1.366(14) no C5 C6 1.402(12) no C6 C7 1.424(11) no C8 C9 1.420(10) no C8 C13 1.421(8) no C9 C10 1.378(10) no C10 C11 1.392(10) no C11 C12 1.367(10) no C12 C13 1.425(8) no C13 C14 1.432(9) no C15 C16 1.401(9) no C15 C20 1.407(8) no C16 C17 1.384(12) no C17 C18 1.379(11) no C18 C19 1.389(11) no C19 C20 1.392(10) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O2 Cu O1 C7 -161.4(7) no N1 Cu O1 C7 15.1(7) no O1 Cu O2 C8 -177.9(6) no N2 Cu O2 C8 -1.0(6) no O1 Cu N1 C1 -13.5(6) no O1 Cu N1 C20 170.9(5) no N2 Cu N1 C1 169.8(6) no N2 Cu N1 C20 -5.9(5) no O2 Cu N2 C14 -1.5(6) no O2 Cu N2 C15 -178.7(5) no N1 Cu N2 C14 -177.9(6) no N1 Cu N2 C15 4.8(5) no Cu O1 C7 C2 -10.2(11) no Cu O1 C7 C6 171.6(6) no Cu O2 C8 C9 -178.6(5) no Cu O2 C8 C13 2.5(10) no Cu N1 C1 C2 7.3(11) no C20 N1 C1 C2 -177.4(7) no Cu N1 C20 C15 5.8(7) no Cu N1 C20 C19 -173.2(6) no C1 N1 C20 C15 -170.0(7) no C1 N1 C20 C19 11.0(11) no Cu N2 C14 C13 2.5(10) no C15 N2 C14 C13 179.5(6) no Cu N2 C15 C16 175.8(5) no Cu N2 C15 C20 -3.0(7) no C14 N2 C15 C16 -1.6(10) no C14 N2 C15 C20 179.7(6) no N1 C1 C2 C3 -177.5(8) no N1 C1 C2 C7 2.8(12) no C1 C2 C3 C4 -177.8(8) no C7 C2 C3 C4 1.9(13) no C1 C2 C7 O1 -1.5(12) no C1 C2 C7 C6 176.7(7) no C3 C2 C7 O1 178.8(8) no C3 C2 C7 C6 -2.9(11) no C2 C3 C4 C5 -0.8(15) no C3 C4 C5 C6 0.9(15) no C4 C5 C6 C7 -2.1(15) no C5 C6 C7 O1 -178.6(8) no C5 C6 C7 C2 3.0(12) no O2 C8 C9 C10 -178.0(6) no C13 C8 C9 C10 1.0(10) no O2 C8 C13 C12 177.8(6) no O2 C8 C13 C14 -1.8(11) no C9 C8 C13 C12 -1.1(9) no C9 C8 C13 C14 179.3(6) no C8 C9 C10 C11 0.3(11) no C9 C10 C11 C12 -1.4(11) no C10 C11 C12 C13 1.3(10) no C11 C12 C13 C8 0.0(10) no C11 C12 C13 C14 179.6(6) no C8 C13 C14 N2 -0.9(11) no C12 C13 C14 N2 179.5(6) no N2 C15 C16 C17 -177.7(7) no C20 C15 C16 C17 1.0(10) no N2 C15 C20 N1 -1.8(8) no N2 C15 C20 C19 177.2(6) no C16 C15 C20 N1 179.4(6) no C16 C15 C20 C19 -1.6(10) no C15 C16 C17 C18 -0.6(12) no C16 C17 C18 C19 0.7(12) no C17 C18 C19 C20 -1.3(11) no C18 C19 C20 N1 -179.4(7) no C18 C19 C20 C15 1.7(10) no