Generation of Blue Light-Emitting Zinc Complexes by Band-Gap Control of the Oxazolylphenolate Ligand System: Syntheses, Characterizations, and Organic Light Emitting Device Applications of 4-Coordinated Bis(2-oxazolylphenolate) Zinc(II) Complexes
Ho-Jin Son; Won-Sik Han; Ji-Yun Chun; Byoung-Kook Kang; Soon-Nam Kwon; Jaejung Ko; Su Jung Han; Chongmok Lee; Sung Joo Kim; Sang Ook Kang; Inorganic Chemistry 47 (2008) 5666–5676; doi:10.1021/ic702491j

data_4305210
_publ_section_title
;
Generation of Blue Light-Emitting Zinc Complexes by Band-Gap Control of the
Oxazolylphenolate Ligand System: Syntheses, Characterizations, and Organic
Light Emitting Device Applications of 4-Coordinated
Bis(2-oxazolylphenolate) Zinc(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5666
_journal_page_last               5676
_journal_paper_doi               10.1021/ic702491j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C34 H28 F4 N2 O4 Zn'
_chemical_formula_weight         669.95
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.071(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2442(16)
_cell_length_b                   6.6431(7)
_cell_length_c                   15.1095(16)
_cell_measurement_reflns_used    1322
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      19.976
_cell_measurement_theta_min      2.744
_cell_volume                     1490.5(3)
_computing_cell_refinement       'SAINT-plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    'Ortep-3 for windows(Farrugia, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD dffractometer'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14657
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+1.1165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                1709
_reflns_number_total             3704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702491j-file006.cif
_cod_data_source_block           5e
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4305210