Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes
Zhang, Xiaofei; Wright, Ashley M.; DeYonker, Nathan J.; Hollis, T. Keith; Hammer, Nathan I.; Webster, Charles Edwin; Valente, Edward J.; Organometallics 31 (2012) 1664–; doi:10.1021/om200687w

data_4076320
_publ_section_title
;
 Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light
 Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1664
_journal_paper_doi               10.1021/om200687w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C20 H25 Br1 N4 Pt1'
_chemical_formula_sum            'C20 H25 Br N4 Pt'
_chemical_formula_weight         596.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.31400(10)
_cell_length_b                   11.1814(2)
_cell_length_c                   16.9083(2)
_cell_measurement_reflns_used    14714
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4992
_cell_measurement_theta_min      2.9326
_cell_volume                     1949.95(5)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25185
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.256
_exptl_absorpt_correction_T_max  0.5635
_exptl_absorpt_correction_T_min  0.1400
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.043(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                5202
_reflns_number_total             5991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200687w_si_003.cif
_cod_data_source_block           mc167a
_cod_database_code               4076320