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_4112442
_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         'C21 H20 N2 Pt Si '
_chemical_formula_sum            'C21 H20 N2 Pt Si'
_chemical_formula_weight         523.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Jul  6 10:33:00 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.903(2)
_cell_length_b                   12.626(2)
_cell_length_c                   13.205(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1947.6(6)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data Collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4212
_diffrn_reflns_theta_max         26.66
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.82
_refine_diff_density_min         -1.86
_refine_ls_extinction_coef       5.14318
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.466
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0622
_reflns_number_observed          3114
_reflns_number_total             4212
_reflns_observed_criterion       3.00
_cod_data_source_file            ja0317776si20031217_101956_3.cif
_cod_data_source_block           ip837_(C21H20N2Si1Pt1)_July_3_2000
_cod_original_cell_volume        1947.6(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C21 H20 N2 Pt Si '
_cod_database_code               4112442