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_4305209
_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_moiety         'C36 H36 N2 O6 Zn C H2 Cl2'
_chemical_formula_sum            'C37 H38 Cl2 N2 O6 Zn'
_chemical_formula_weight         742.96
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.161(5)
_cell_angle_beta                 80.499(5)
_cell_angle_gamma                75.500(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5886(17)
_cell_length_b                   13.137(3)
_cell_length_c                   19.121(4)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.738
_cell_measurement_theta_min      2.208
_cell_volume                     1780.7(7)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24442
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.3549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5841
_reflns_number_total             8785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702491j-file005.cif
_cod_data_source_block           5b
_cod_original_cell_volume        1780.6(7)
_cod_database_code               4305209