Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes: Design, Synthesis, Structure, Photophysics, and Electroluminescence Application
Dileep A. K. Vezzu; Joseph C. Deaton; James S. Jones; Libero Bartolotti; Caleb F. Harris; Alfred P. Marchetti; Marina Kondakova; Robert D. Pike; Shouquan Huo; Inorganic Chemistry 49 (2010) 5107–5119; doi:10.1021/ic1002226

data_4315603
_publ_contact_author_address
;
Department of Chemistry
East Carolina University
Greenville, NC 27858
;
_publ_contact_author_email       huos@ecu.edu
_publ_contact_author_fax         252-3286210
_publ_contact_author_name        'Shouquan Huo'
_publ_contact_author_phone       252-328-9784
_publ_section_title
;
 Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes:
 Design, Synthesis, Structure, Photophysics, and Electroluminescence
 Application
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5107
_journal_page_last               5119
_journal_paper_doi               10.1021/ic1002226
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '3(C28 H19 N3 Pt), C H2 Cl2'
_chemical_formula_sum            'C85 H59 Cl2 N9 Pt3'
_chemical_formula_weight         1862.58
_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                81.958(5)
_cell_angle_beta                 83.676(5)
_cell_angle_gamma                83.412(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3262(11)
_cell_length_b                   15.7878(14)
_cell_length_c                   20.0657(18)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.76
_cell_measurement_theta_min      2.84
_cell_volume                     3513.1(6)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56175
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.064
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.0450
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.610
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         12144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+9.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                11067
_reflns_number_total             12144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1002226_si_001_3.cif
_cod_data_source_block           (NCCN)Pt3
_cod_database_code               4315603