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_4118545
_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           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                 97.853(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.450(3)
_cell_length_b                   12.563(2)
_cell_length_c                   13.497(2)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.59
_cell_measurement_theta_min      3.05
_cell_volume                     2931.1(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1968
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11852
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.819
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       thin
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2528
_reflns_number_total             5760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3048656_si_002.cif
_cod_data_source_block           zac40
_cod_database_code               4118545