#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008428.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008428 loop_ _publ_author_name 'Tatar, Leyla' '\"Ulk\"u, Din\,cer' 'Atakol, Orhan' _publ_section_title ; Zinc(II) complexes of bidentate Schiff base ligands containing methoxyphenyl and nitrophenyl groups ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 508 _journal_page_last 510 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Zn (C14 H12 N O2)2]' _chemical_formula_moiety 'C28 H24 N2 O4 Zn' _chemical_formula_sum 'C28 H24 N2 O4 Zn' _chemical_formula_weight 517.885 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 84.898(2) _cell_angle_beta 87.619(3) _cell_angle_gamma 71.594(2) _cell_formula_units_Z 2 _cell_length_a 9.0778(11) _cell_length_b 11.4052(13) _cell_length_c 12.0973(12) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 20.85 _cell_measurement_theta_min 11.90 _cell_volume 1183.6(2) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material MolEN _computing_structure_refinement MolEN _computing_structure_solution MolEN _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.007 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4486 _diffrn_reflns_theta_max 25.20 _diffrn_reflns_theta_min 2.64 _diffrn_standards_decay_% 0.002 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.097 _exptl_absorpt_correction_T_max 0.848 _exptl_absorpt_correction_T_min 0.736 _exptl_absorpt_correction_type 'empirical via \y scan (Fair, 1990)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.4531 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.342 _refine_diff_density_min -0.493 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.01 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 316 _refine_ls_number_reflns 3829 _refine_ls_R_factor_obs 0.0279 _refine_ls_shift/esd_max 0.0005 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; w = 1/[\sF^2^ + (0.02F)^2^ + 0.54] except w = 0 if F^2^ < cutoff \\times \sF^2^ (cutoff = 3.0) ; _refine_ls_wR_factor_obs 0.0371 _reflns_number_observed 3829 _reflns_number_total 4252 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file sk1243.cif _[local]_cod_data_source_block 2 _[local]_cod_chemical_formula_sum_orig 'C28 H24 N2 O4 Zn ' _cod_database_code 2008428 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _atom_site_calc_attached_atom _atom_site_type_symbol Zn 0.51552(3) 0.00820(2) 0.24611(2) 0.03310(10) Ueq . . Zn O1 0.4568(2) -0.13610(10) 0.28920(10) 0.0417(4) Ueq . . O O2 0.3559(2) 0.16420(10) 0.21710(10) 0.0410(4) Ueq . . O O3 0.9534(2) 0.2473(2) -0.11790(10) 0.0542(5) Ueq . . O O4 1.1666(2) -0.2784(2) 0.5400(2) 0.0563(5) Ueq . . O N1 0.6358(2) -0.05110(10) 0.10800(10) 0.0311(4) Ueq . . N N2 0.6091(2) 0.05380(10) 0.37700(10) 0.0296(4) Ueq . . N C1 0.4891(2) -0.2342(2) 0.2332(2) 0.0340(5) Ueq . . C C2 0.4346(3) -0.3324(2) 0.2757(2) 0.0412(6) Ueq . . C C3 0.4650(3) -0.4388(2) 0.2223(2) 0.0470(6) Ueq . . C C4 0.5506(3) -0.4527(2) 0.1239(2) 0.0535(6) Ueq . . C C5 0.6027(3) -0.3589(2) 0.0793(2) 0.0488(6) Ueq . . C C6 0.5756(2) -0.2475(2) 0.1317(2) 0.0356(5) Ueq . . C C7 0.6401(2) -0.1579(2) 0.0761(2) 0.0368(5) Ueq . . C C8 0.7136(2) 0.0247(2) 0.0454(2) 0.0326(5) Ueq . . C C9 0.7203(3) 0.1289(2) 0.0926(2) 0.0425(6) Ueq . . C C10 0.7976(3) 0.2063(2) 0.0409(2) 0.0456(6) Ueq . . C C11 0.8694(2) 0.1799(2) -0.0609(2) 0.0400(6) Ueq . . C C12 0.8605(3) 0.0773(2) -0.1105(2) 0.0425(6) Ueq . . C C13 0.7842(2) 0.0010(2) -0.0586(2) 0.0382(6) Ueq . . C C14 0.3142(2) 0.2516(2) 0.2866(2) 0.0322(5) Ueq . . C C15 0.1824(3) 0.3545(2) 0.2623(2) 0.0411(6) Ueq . . C C16 0.1277(3) 0.4472(2) 0.3328(2) 0.0489(6) Ueq . . C C17 0.2021(3) 0.4434(2) 0.4310(2) 0.0525(6) Ueq . . C C18 0.3334(3) 0.3459(2) 0.4563(2) 0.0452(6) Ueq . . C C19 0.3936(2) 0.2485(2) 0.3862(2) 0.0325(5) Ueq . . C C20 0.5337(2) 0.1545(2) 0.4235(2) 0.0333(5) Ueq . . C C21 0.7497(2) -0.0285(2) 0.4254(2) 0.0303(5) Ueq . . C C22 0.8514(3) -0.1120(2) 0.3576(2) 0.0391(6) Ueq . . C C23 0.9884(3) -0.1932(2) 0.3981(2) 0.0449(6) Ueq . . C C24 1.0267(2) -0.1946(2) 0.5081(2) 0.0390(5) Ueq . . C C25 0.9267(2) -0.1128(2) 0.5764(2) 0.0372(5) Ueq . . C C26 0.7901(2) -0.0302(2) 0.5349(2) 0.0349(5) Ueq . . C C27 0.9597(3) 0.3546(2) -0.0708(3) 0.0649(8) Ueq . . C C28 1.1999(3) -0.2978(3) 0.6548(2) 0.0613(8) Ueq . . C H2 0.375 -0.325 0.343 0.0532 Uiso . . H H3 0.427 -0.504 0.253 0.0608 Uiso . . H H4 0.573 -0.527 0.088 0.0697 Uiso . . H H5 0.659 -0.368 0.011 0.0633 Uiso . . H H7 0.692 -0.183 0.009 0.0481 Uiso . . H H9 0.670 0.148 0.162 0.0545 Uiso . . H H10 0.801 0.277 0.075 0.0595 Uiso . . H H12 0.908 0.060 -0.181 0.0557 Uiso . . H H13 0.779 -0.069 -0.094 0.0494 Uiso . . H H15 0.130 0.360 0.195 0.0532 Uiso . . H H16 0.038 0.515 0.314 0.0633 Uiso . . H H17 0.163 0.507 0.480 0.0684 Uiso . . H H18 0.386 0.344 0.523 0.0595 Uiso . . H H20 0.564 0.169 0.492 0.0431 Uiso . . H H22 0.825 -0.113 0.282 0.0507 Uiso . . H H23 1.057 -0.249 0.351 0.0583 Uiso . . H H25 0.952 -0.113 0.652 0.0481 Uiso . . H H26 0.723 0.026 0.582 0.0456 Uiso . . H H271 0.857 0.410 -0.062 0.0836 Uiso . . H H272 1.027 0.384 -0.116 0.0836 Uiso . . H H273 1.004 0.338 0.008 0.0836 Uiso . . H H281 1.111 -0.312 0.702 0.0798 Uiso . . H H282 1.301 -0.357 0.665 0.0798 Uiso . . H H283 1.216 -0.221 0.684 0.0798 Uiso . . 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 _atom_site_aniso_type_symbol Zn 0.03630(10) 0.03206(9) 0.03120(10) -0.00909(8) 0.00292(9) -0.01290(8) Zn O1 0.0516(7) 0.0394(6) 0.0390(7) -0.0193(5) 0.0121(6) -0.0167(6) O O2 0.0452(7) 0.0374(7) 0.0367(7) -0.0039(6) -0.0047(6) -0.0148(6) O O3 0.0601(8) 0.0567(8) 0.0507(9) -0.0275(6) 0.0096(7) -0.0007(7) O O4 0.0493(9) 0.0489(9) 0.0585(9) 0.0044(7) -0.0176(7) -0.0063(8) O N1 0.0319(7) 0.0330(7) 0.0273(7) -0.0069(6) -0.0006(6) -0.0086(6) N N2 0.0313(7) 0.0296(7) 0.0286(7) -0.0097(5) 0.0023(6) -0.0072(6) N C1 0.0343(9) 0.0324(8) 0.0347(9) -0.0075(7) -0.0047(8) -0.0083(7) C C2 0.0420(10) 0.0397(9) 0.0430(10) -0.0144(8) -0.0047(9) -0.0037(9) C C3 0.0520(10) 0.0336(9) 0.0580(10) -0.0150(8) -0.0110(10) -0.0019(9) C C4 0.0690(10) 0.0306(9) 0.0610(10) -0.0129(9) -0.0060(10) -0.0153(9) C C5 0.0620(10) 0.0380(10) 0.0450(10) -0.0120(9) 0.0060(10) -0.0181(9) C C6 0.0398(9) 0.0307(8) 0.0345(9) -0.0066(7) -0.0030(8) -0.0094(7) C C7 0.0410(10) 0.0353(9) 0.0314(9) -0.0058(8) 0.0027(8) -0.0127(8) C C8 0.0308(9) 0.0340(9) 0.0304(9) -0.0056(7) -0.0018(7) -0.0058(7) C C9 0.0510(10) 0.0422(9) 0.0360(10) -0.0179(8) 0.0100(9) -0.0123(8) C C10 0.0540(10) 0.0400(10) 0.0460(10) -0.0177(8) 0.0060(10) -0.0117(9) C C11 0.0366(9) 0.0420(10) 0.0380(10) -0.0103(8) -0.0025(8) 0.0031(9) C C12 0.0440(10) 0.0510(10) 0.0301(9) -0.0131(9) 0.0042(8) -0.0067(9) C C13 0.0400(10) 0.0420(10) 0.0314(9) -0.0099(8) -0.0003(8) -0.0105(8) C C14 0.0344(8) 0.0284(8) 0.0351(9) -0.0112(6) 0.0048(8) -0.0062(7) C C15 0.0420(10) 0.0356(9) 0.0420(10) -0.0069(8) -0.0036(9) -0.0039(9) C C16 0.0470(10) 0.0320(10) 0.0590(10) 0.0007(9) 0.0000(10) -0.0060(10) C C17 0.0600(10) 0.0350(10) 0.0550(10) -0.0010(10) 0.0050(10) -0.0186(9) C C18 0.0520(10) 0.0380(10) 0.0420(10) -0.0068(9) 0.0000(10) -0.0150(8) C C19 0.0370(9) 0.0275(8) 0.0336(9) -0.0100(7) 0.0046(8) -0.0087(7) C C20 0.0388(9) 0.0328(8) 0.0302(9) -0.0125(7) 0.0009(8) -0.0093(7) C C21 0.0319(8) 0.0290(8) 0.0318(9) -0.0120(6) 0.0017(7) -0.0049(7) C C22 0.0430(10) 0.0390(10) 0.0321(9) -0.0048(8) -0.0023(8) -0.0111(8) C C23 0.0450(10) 0.0390(10) 0.0430(10) -0.0008(9) -0.0010(9) -0.0139(9) C C24 0.0377(9) 0.0326(9) 0.0460(10) -0.0097(7) -0.0058(9) -0.0020(8) C C25 0.0432(9) 0.0418(9) 0.0288(9) -0.0162(7) -0.0034(8) -0.0021(8) C C26 0.0379(9) 0.0367(9) 0.0312(9) -0.0132(7) 0.0062(8) -0.0078(8) C C27 0.0740(10) 0.0570(10) 0.070(2) -0.0340(10) 0.0030(10) 0.0030(10) C C28 0.0480(10) 0.073(2) 0.0600(10) -0.0190(10) -0.0180(10) 0.0130(10) C 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 Zn O1 . . 1.909(2) yes Zn O2 . . 1.9210(10) yes Zn N1 . . 2.006(2) yes Zn N2 . . 2.009(2) yes O1 C1 . . 1.307(3) yes O2 C14 . . 1.315(2) yes O3 C11 . . 1.371(3) yes O3 C27 . . 1.413(4) yes O4 C24 . . 1.373(2) yes O4 C28 . . 1.417(3) yes N1 C7 . . 1.299(3) yes N1 C8 . . 1.430(3) yes N2 C20 . . 1.300(2) yes N2 C21 . . 1.435(2) yes C1 C2 . . 1.411(3) no C1 C6 . . 1.423(3) no C2 C3 . . 1.371(3) no C2 H2 . . 0.95 no C3 C4 . . 1.387(4) no C3 H3 . . 0.95 no C4 C5 . . 1.362(4) no C4 H4 . . 0.95 no C5 C6 . . 1.418(3) no C5 H5 . . 0.95 no C6 C7 . . 1.436(3) yes C7 H7 . . 0.942 no C8 C9 . . 1.382(3) no C8 C13 . . 1.397(3) no C9 C10 . . 1.385(4) no C9 H9 . . 0.95 no C10 C11 . . 1.380(3) no C10 H10 . . 0.95 no C11 C12 . . 1.387(4) no C12 C13 . . 1.371(3) no C12 H12 . . 0.95 no C13 H13 . . 0.95 no C14 C15 . . 1.406(2) no C14 C19 . . 1.421(3) no C15 C16 . . 1.373(3) no C15 H15 . . 0.95 no C16 C17 . . 1.381(4) no C16 H16 . . 0.95 no C17 C18 . . 1.372(3) no C17 H17 . . 0.95 no C18 C19 . . 1.414(3) no C18 H18 . . 0.95 no C19 C20 . . 1.439(2) yes C20 H20 . . 0.930 no C21 C22 . . 1.398(3) yes C21 C26 . . 1.386(3) yes C22 C23 . . 1.374(3) no C22 H22 . . 0.95 no C23 C24 . . 1.387(3) no C23 H23 . . 0.95 no C24 C25 . . 1.385(3) no C25 C26 . . 1.381(3) no C25 H25 . . 0.95 no C26 H26 . . 0.95 no C27 H271 . . 0.955 no C27 H272 . . 0.926 no C27 H273 . . 1.035 no C28 H281 . . 1.018 no C28 H282 . . 0.955 no C28 H283 . . 1.021 no 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 Zn O2 118.94(7) yes O1 Zn N1 97.81(7) yes O1 Zn N2 108.81(7) yes O2 Zn N1 111.85(6) yes O2 Zn N2 97.38(6) yes N1 Zn N2 123.62(7) yes Zn O1 C1 125.10(10) no Zn O2 C14 124.10(10) no C11 O3 C27 117.0(2) no C24 O4 C28 117.7(2) no Zn N1 C7 119.10(10) no Zn N1 C8 120.00(10) no C7 N1 C8 121.0(2) no Zn N2 C20 119.00(10) no Zn N2 C21 120.90(10) no C20 N2 C21 119.9(2) no O1 C1 C2 118.1(2) no O1 C1 C6 123.8(2) no C2 C1 C6 118.1(2) no C1 C2 C3 121.5(2) no C1 C2 H2 119.3 no C3 C2 H2 119.2 no C2 C3 C4 120.5(2) no C2 C3 H3 119.7 no C4 C3 H3 119.7 no C3 C4 C5 119.6(2) no C3 C4 H4 120.2 no C5 C4 H4 120.2 no C4 C5 C6 122.0(2) no C4 C5 H5 119.0 no C6 C5 H5 119.0 no C1 C6 C5 118.2(2) no C1 C6 C7 126.0(2) no C5 C6 C7 115.8(2) no N1 C7 C6 128.0(2) no N1 C7 H7 118.8 no C6 C7 H7 113.2 no N1 C8 C9 117.1(2) no N1 C8 C13 125.2(2) no C9 C8 C13 117.8(2) no C8 C9 C10 121.8(2) no C8 C9 H9 119.1 no C10 C9 H9 119.1 no C9 C10 C11 119.6(2) no C9 C10 H10 120.2 no C11 C10 H10 120.2 no O3 C11 C10 124.7(2) no O3 C11 C12 116.0(2) no C10 C11 C12 119.3(2) no C11 C12 C13 120.8(2) no C11 C12 H12 119.6 no C13 C12 H12 119.6 no C8 C13 C12 120.8(2) no C8 C13 H13 119.6 no C12 C13 H13 119.6 no O2 C14 C15 118.5(2) no O2 C14 C19 124.00(10) no C15 C14 C19 117.4(2) no C14 C15 C16 122.1(2) no C14 C15 H15 118.9 no C16 C15 H15 118.9 no C15 C16 C17 120.8(2) no C15 C16 H16 119.6 no C17 C16 H16 119.6 no C16 C17 C18 118.8(2) no C16 C17 H17 120.6 no C18 C17 H17 120.6 no C17 C18 C19 122.3(2) no C17 C18 H18 118.8 no C19 C18 H18 118.9 no C14 C19 C18 118.6(2) no C14 C19 C20 126.0(2) no C18 C19 C20 115.5(2) no N2 C20 C19 127.7(2) no N2 C20 H20 120.4 no C19 C20 H20 111.6 no N2 C21 C22 117.7(2) no N2 C21 C26 124.1(2) no C22 C21 C26 118.3(2) no C21 C22 C23 120.9(2) no C21 C22 H22 119.5 no C23 C22 H22 119.5 no C22 C23 C24 120.1(2) no C22 C23 H23 119.9 no C24 C23 H23 119.9 no O4 C24 C23 115.6(2) no O4 C24 C25 124.8(2) no C23 C24 C25 119.6(2) no C24 C25 C26 120.0(2) no C24 C25 H25 120.0 no C26 C25 H25 120.0 no C21 C26 C25 121.0(2) no C21 C26 H26 119.5 no C25 C26 H26 119.5 no O3 C27 H271 109.6 no O3 C27 H272 105.7 no O3 C27 H273 114.1 no H271 C27 H272 116.9 no H271 C27 H273 104.0 no H272 C27 H273 106.8 no O4 C28 H281 112.9 no O4 C28 H282 108.7 no O4 C28 H283 111.3 no H281 C28 H282 117.5 no H281 C28 H283 104.3 no H282 C28 H283 101.4 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 Zn O1 C1 117.8(2) no N2 Zn O1 C1 -132.2(2) no O1 Zn O2 C14 102.6(2) no N1 Zn O2 C14 -144.5(2) no N2 Zn O2 C14 -13.7(2) no O1 Zn N1 C7 4.1(2) no O1 Zn N1 C8 -176.70(10) no O2 Zn N1 C7 -121.5(2) no O2 Zn N1 C8 57.7(2) no N2 Zn N1 C7 122.9(2) no N2 Zn N1 C8 -57.9(2) no O1 Zn N2 C20 -111.0(2) no O1 Zn N2 C21 63.2(2) no O2 Zn N2 C20 13.0(2) no O2 Zn N2 C21 -172.80(10) no N1 Zn N2 C20 135.50(10) no N1 Zn N2 C21 -50.4(2) no Zn O1 C1 C2 -178.9(2) no Zn O2 C14 C15 -171.7(2) no Zn O2 C14 C19 7.7(3) no C27 O3 C11 C12 177.9(2) no C28 O4 C24 C23 -170.0(2) no C28 O4 C24 C25 11.2(3) no Zn N1 C7 C6 -4.3(3) no C8 N1 C7 C6 176.5(2) no Zn N1 C8 C9 9.0(2) no Zn N1 C8 C13 -171.6(2) no C7 N1 C8 C9 -171.8(2) no C7 N1 C8 C13 7.7(3) no Zn N2 C20 C19 -7.0(3) no C21 N2 C20 C19 178.7(2) no Zn N2 C21 C22 25.6(2) no Zn N2 C21 C26 -154.2(2) no C20 N2 C21 C22 -160.2(2) no C20 N2 C21 C26 20.0(3) no O1 C1 C2 C3 -179.4(2) no O1 C1 C6 C5 179.9(2) no C2 C1 C6 C7 180.0(6) no C4 C5 C6 C7 178.8(2) no C5 C6 C7 N1 -177.8(2) no N1 C8 C9 C10 177.7(2) no N1 C8 C13 C12 -177.8(2) no C9 C10 C11 O3 -177.7(2) no O3 C11 C12 C13 177.6(2) no O2 C14 C15 C16 177.4(2) no O2 C14 C19 C18 -177.4(2) no C15 C14 C19 C20 -177.3(2) no C17 C18 C19 C20 178.9(2) no C18 C19 C20 N2 177.4(2) no N2 C21 C22 C23 179.7(2) no N2 C21 C26 C25 179.4(2) no C22 C23 C24 O4 -179.5(2) no O4 C24 C25 C26 178.5(2) no