Cyclometalated Platinum Complexes with Luminescent Quantum Yields Approaching 100%
Eric Turner; Nathan Bakken; Jian Li; Inorganic Chemistry 52 (2013) 7344–7351; doi:10.1021/ic302490c

data_4335310
_publ_section_title
;
 Cyclometalated Platinum Complexes with Luminescent Quantum Yields
 Approaching 100%
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7344
_journal_page_last               7351
_journal_paper_doi               10.1021/ic302490c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C22 H17 N3 O2 Pt'
_chemical_formula_sum            'C22 H17 N3 O2 Pt'
_chemical_formula_weight         550.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.130(2)
_cell_length_b                   14.199(2)
_cell_length_c                   18.764(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.9242
_cell_measurement_theta_min      2.6078
_cell_volume                     3739.6(9)
_computing_cell_refinement       'SAINT V7.60A (Bruker AXS, 2008)'
_computing_data_collection
'Bruker Instrument Service v2009, 3, 0, 0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A (Bruker AXS, 2008)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                5563
_reflns_number_total             6572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302490c_si_002.cif
_cod_data_source_block           I
_cod_database_code               4335310