Hydroxynaphthyridine-Derived Group III Metal Chelates: Wide Band Gap and Deep Blue Analogues of Green Alq3(Tris(8-hydroxyquinolate)aluminum) and Their Versatile Applications for Organic Light-Emitting Diodes
Szu-Hung Liao; Jin-Ruei Shiu; Shun-Wei Liu; Shi-Jay Yeh; Yu-Hung Chen; Chin-Ti Chen; Tahsin J. Chow; Chih-I Wu; Journal of the American Chemical Society 131 (2009) 763–777; doi:10.1021/ja807284e

data_4103772
_publ_section_title
;
 Hydroxynaphthyridine-Derived Group III Metal Chelates: Wide Band Gap and
 Deep Blue Analogues of Green Alq3(Tris(8-hydroxyquinolate)aluminum) and
 Their Versatile Applications for Organic Light-Emitting Diodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              763
_journal_page_last               777
_journal_paper_doi               10.1021/ja807284e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C25 H17 Al Cl2 N6 O3'
_chemical_formula_sum            'C25 H17 Al Cl2 N6 O3'
_chemical_formula_weight         547.33
_chemical_name_systematic
;
 ?
;
_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                70.346(2)
_cell_angle_beta                 82.950(2)
_cell_angle_gamma                84.082(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9946(7)
_cell_length_b                   12.0879(11)
_cell_length_c                   13.1153(12)
_cell_measurement_reflns_used    2119
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.93
_cell_volume                     1181.98(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8777
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1029P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2650
_reflns_number_total             4157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807284e_si_001.cif
_cod_data_source_block           i7458
_cod_database_code               4103772