#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000342.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_4000342 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _publ_section_title ; Polymorphs and Blue Luminescence of Oligomeric Zinc (II) Complex; Zn3ppo6 [ppo ( 2((2(hydroxyphenyl)(5(phenyloxazole] ; loop_ _publ_author_name ' Taeshick Kim ' _publ_section_abstract ; The polymorphs and luminescent properties of the Zn3ppo6 as an efficient blue emitting material with good color purity and carrier transport ability are reported. Interestingly, this system shows two polymorphs of oligomeric form and very small amount of monomeric one purified by thermal gradient sublimation method. M(Znppo2 exhibits 2D ((( intermolecular packing, and both Zn3ppo6 systems 3D ones. The most favorable ((( overlaps between facing ligands are found in the LT(Zn3ppo6. LT(Zn3ppo6 is converted to HT(Zn3ppo6 by thermal evaporation or heating for about 20 min. at 340 (C. The Comission Internationale de l'Eclairage (CIE) coordinates are x = 0.15, y = 0.11. The luminance efficiency is greatly enhanced by introducing a hole blocking layer (5 nm) between the Zn3ppo6 and cathode from 0.01 lm/W at 14 mA/cm2, 5 V and 2 cd/m2 in device 1 to 1.4 lm/W at 7 mA/cm2, 6 V and 181 cd/m2 in device 2. ; _chemical_formula_sum 'C30 H20 N2 O4 Zn ' _chemical_formula_moiety 'C30 H20 N2 O4 Zn ' _chemical_formula_weight 537.88 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 5.0471(7) _cell_length_b 13.337(1) _cell_length_c 18.239(2) _cell_angle_alpha 106.042(8) _cell_angle_beta 90.111(6) _cell_angle_gamma 90.019(4) _cell_volume 1180.0(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3730 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 25.0 _cell_measurement_temperature 296.1 _exptl_crystal_description 'needle' _exptl_crystal_colour 'pale' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 552.00 _exptl_absorpt_coefficient_mu 1.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details _exptl_absorpt_correction_T_min 0. _exptl_absorpt_correction_T_max 0.958 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 5244 _diffrn_reflns_av_R_equivalents 0.106 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 0.8119 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.8119 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _reflns_number_total 3488 _reflns_number_gt 1774 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0900 _refine_ls_wR_factor_ref 0.1010 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1774 _refine_ls_number_parameters 354 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.77 _refine_diff_density_min -0.57 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'Zn' 'Zn' 0.231 1.608 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _atom_site_label _atom_site_type_symbol _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.5581(4) 0.0001(1) 0.2500(1) 0.0369(5) Uani 1.00 1 d . . . O1 O 0.762(2) 0.1045(8) 0.2241(6) 0.046(3) Uani 1.00 1 d . . . O2 O 0.254(2) 0.2482(8) 0.4122(5) 0.039(3) Uani 1.00 1 d . . . O3 O 0.260(2) -0.2486(8) 0.0881(6) 0.036(3) Uani 1.00 1 d . . . O4 O 0.767(2) -0.1040(7) 0.2769(6) 0.042(3) Uani 1.00 1 d . . . N1 N 0.359(2) 0.0960(9) 0.3332(6) 0.029(4) Uani 1.00 1 d . . . N2 N 0.357(2) -0.0967(8) 0.1651(7) 0.035(4) Uani 1.00 1 d . . . C1 C 0.411(3) 0.198(1) 0.3515(8) 0.028(4) Uani 1.00 1 d . . . C7 C 0.088(3) 0.179(1) 0.4275(9) 0.033(4) Uani 1.00 1 d . . . C8 C 0.414(3) -0.197(1) 0.1444(9) 0.034(5) Uani 1.00 1 d . . . C9 C 0.783(3) -0.204(1) 0.2360(9) 0.039(5) Uani 1.00 1 d . . . C11 C -0.268(3) 0.143(1) 0.5105(9) 0.051(6) Uani 1.00 1 d . . . C12 C 0.610(3) 0.254(1) 0.3265(8) 0.029(4) Uani 1.00 1 d . . . C13 C 0.784(3) 0.204(1) 0.2615(8) 0.034(4) Uani 1.00 1 d . . . C15 C -0.263(3) -0.142(1) -0.011(1) 0.048(5) Uani 1.00 1 d . . . C16 C 0.095(3) -0.177(1) 0.072(1) 0.047(6) Uani 1.00 1 d . . . C17 C 0.830(3) 0.419(1) 0.3350(9) 0.050(5) Uani 1.00 1 d . . . C18 C 0.998(3) 0.371(1) 0.2745(9) 0.041(5) Uani 1.00 1 d . . . C19 C 0.154(3) -0.084(1) 0.119(1) 0.045(5) Uani 1.00 1 d . . . C20 C -0.128(3) -0.321(1) -0.0256(9) 0.042(5) Uani 1.00 1 d . . . C21 C -0.099(3) 0.215(1) 0.4891(8) 0.034(5) Uani 1.00 1 d . . . C22 C 0.612(3) -0.254(1) 0.1745(9) 0.036(5) Uani 1.00 1 d . . . C23 C 0.637(3) -0.363(1) 0.1402(9) 0.036(5) Uani 1.00 1 d . . . C24 C 0.636(3) 0.360(1) 0.3600(9) 0.040(5) Uani 1.00 1 d . . . C25 C 0.151(3) 0.085(1) 0.3784(9) 0.042(5) Uani 1.00 1 d . . . C26 C 0.992(3) -0.371(1) 0.224(1) 0.051(6) Uani 1.00 1 d . . . C27 C 0.971(3) 0.265(1) 0.241(1) 0.044(5) Uani 1.00 1 d . . . C28 C -0.318(3) 0.353(1) 0.581(1) 0.052(6) Uani 1.00 1 d . . . C29 C 0.824(3) -0.419(1) 0.166(1) 0.053(5) Uani 1.00 1 d . . . C30 C -0.450(4) 0.180(2) 0.570(1) 0.057(7) Uani 1.00 1 d . . . C31 C -0.099(3) -0.214(1) 0.0087(9) 0.040(5) Uani 1.00 1 d . . . C32 C -0.126(3) 0.320(1) 0.5223(9) 0.043(5) Uani 1.00 1 d . . . C33 C -0.488(3) -0.284(2) -0.102(1) 0.055(6) Uani 1.00 1 d . . . C34 C -0.474(3) 0.285(2) 0.604(1) 0.057(6) Uani 1.00 1 d . . . C35 C -0.317(3) -0.354(2) -0.080(1) 0.062(6) Uani 1.00 1 d . . . C36 C 0.978(3) -0.264(1) 0.260(1) 0.046(5) Uani 1.00 1 d . . . C39 C -0.449(4) -0.176(2) -0.066(1) 0.069(8) Uani 1.00 1 d . . . H1 H 1.093(3) 0.233(1) 0.202(1) 0.056(6) Uiso 1.00 1 c . . . H2 H 1.128(3) 0.410(1) 0.2567(9) 0.050(5) Uiso 1.00 1 c . . . H3 H 0.847(3) 0.492(1) 0.3595(9) 0.056(5) Uiso 1.00 1 c . . . H4 H 0.518(3) 0.393(1) 0.3997(9) 0.048(5) Uiso 1.00 1 c . . . H5 H 0.064(3) 0.021(1) 0.3767(9) 0.049(5) Uiso 1.00 1 c . . . H6 H -0.256(3) 0.070(1) 0.4850(9) 0.061(6) Uiso 1.00 1 c . . . H7 H -0.556(4) 0.131(2) 0.587(1) 0.070(7) Uiso 1.00 1 c . . . H8 H -0.602(3) 0.309(2) 0.643(1) 0.064(6) Uiso 1.00 1 c . . . H9 H -0.338(3) 0.426(1) 0.606(1) 0.062(6) Uiso 1.00 1 c . . . H10 H -0.016(3) 0.369(1) 0.5074(9) 0.050(5) Uiso 1.00 1 c . . . H11 H 1.095(3) -0.232(1) 0.300(1) 0.053(5) Uiso 1.00 1 c . . . H12 H 1.121(3) -0.412(1) 0.240(1) 0.062(6) Uiso 1.00 1 c . . . H13 H 0.836(3) -0.492(1) 0.143(1) 0.059(5) Uiso 1.00 1 c . . . H14 H 0.525(3) -0.396(1) 0.0987(9) 0.043(5) Uiso 1.00 1 c . . . H15 H 0.072(3) -0.020(1) 0.120(1) 0.049(5) Uiso 1.00 1 c . . . H16 H -0.246(3) -0.069(1) 0.013(1) 0.057(5) Uiso 1.00 1 c . . . H17 H -0.555(4) -0.127(2) -0.082(1) 0.092(9) Uiso 1.00 1 c . . . H18 H -0.622(3) -0.308(2) -0.140(1) 0.064(6) Uiso 1.00 1 c . . . H19 H -0.338(3) -0.426(2) -0.103(1) 0.072(6) Uiso 1.00 1 c . . . H20 H -0.013(3) -0.370(1) -0.0122(9) 0.049(5) Uiso 1.00 1 c . . .