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_4315601
_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         'C26 H21 N5 Pt'
_chemical_formula_sum            'C26 H21 N5 Pt'
_chemical_formula_weight         598.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.1765(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.75100(10)
_cell_length_b                   28.5715(4)
_cell_length_c                   10.22690(10)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.09
_cell_volume                     2175.16(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23476
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.250
_exptl_absorpt_correction_T_max  0.2008
_exptl_absorpt_correction_T_min  0.0787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00232(7)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+3.0362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                3689
_reflns_number_total             3797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1002226_si_001_1.cif
_cod_data_source_block           (NCCN)Pt5
_cod_database_code               4315601