Light-Emitting Tridentate Cyclometalated Platinum(II) Complexes Containing σ-Alkynyl Auxiliaries: Tuning of Photo- and Electrophosphorescence
Wei Lu; Bao-Xiu Mi; Michael C. W. Chan; Zheng Hui; Chi-Ming Che; Nianyong Zhu; Shuit-Tong Lee; Journal of the American Chemical Society 126 (2004) 4958–4971; doi:10.1021/ja0317776

data_4112440
_publ_contact_author_address
;
Department of Chemistry, The University of Hong Kong, 
Pokfulam Road, Hong kong SAR, China
;
_publ_contact_author_name        'Chi-Ming Che (Prof.)'
_publ_section_title
;
 Light-Emitting Tridentate Cyclometalated Platinum(II) Complexes
 Containing \s-Alkynyl Auxiliaries: Tuning of Photo- and
 Electrophosphorescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4958
_journal_page_last               4971
_journal_paper_doi               10.1021/ja0317776
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C26 H20 Pt1'
_chemical_formula_sum            'C24 H16 N2 Pt'
_chemical_formula_weight         527.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.888(2)
_cell_length_b                   11.705(2)
_cell_length_c                   14.454(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1908.7(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13822
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    7.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2979
_reflns_number_total             3560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0317776si20031217_101956_1.cif
_cod_data_source_block           mar218
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112440