Highly Efficient Blue Phosphorescence from Triarylboron-Functionalized Platinum(II) Complexes of N-Heterocyclic Carbenes
Zachary M. Hudson; Christina Sun; Michael G. Helander; Yi-Lu Chang; Zheng-Hong Lu; Suning Wang; Journal of the American Chemical Society 134 (2012) 13930–13933; doi:10.1021/ja3048656

data_4118544
_publ_section_title
;
 Highly Efficient Blue Phosphorescence from Triarylboron-Functionalized
 Platinum(II) Complexes of N-Heterocyclic Carbenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13930
_journal_page_last               13933
_journal_paper_doi               10.1021/ja3048656
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C33 H37 B N2 O2 Pt'
_chemical_formula_weight         699.55
_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                103.888(3)
_cell_angle_beta                 90.285(3)
_cell_angle_gamma                101.735(3)
_cell_formula_units_Z            2
_cell_length_a                   8.136(2)
_cell_length_b                   11.030(3)
_cell_length_c                   17.118(4)
_cell_measurement_reflns_used    7095
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.46
_cell_volume                     1457.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14895
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5126
_reflns_number_total             5693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3048656_si_001.cif
_cod_data_source_block           zac37
_cod_database_code               4118544