Photo- and Electroluminescence from 2-(Dibenzo[b,d]furan-4-yl)pyridine-Based Heteroleptic Cyclometalated Platinum(II) Complexes: Excimer Formation Drastically Facilitated by an Aromatic Diketonate Ancillary Ligand
Shigehiro, Tatsuya; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Sakurai, Yoshiaki; The Journal of Physical Chemistry C 117 (2013) 532–; doi:10.1021/jp307853t

data_1508823
_publ_section_title
;
 Photo- and Electroluminescence from
 2-(Dibenzo[b,d]furan-4-yl)pyridine-Based Heteroleptic Cyclometalated
 Platinum(II) Complexes: Excimer Formation Drastically Facilitated by an
 Aromatic Diketonate Ancillary Ligand
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              532
_journal_paper_doi               10.1021/jp307853t
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C48 H53 N O7 Pt '
_chemical_formula_sum            'C48 H53 N O7 Pt'
_chemical_formula_weight         951.04
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.182(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.3993(3)
_cell_length_b                   8.58214(16)
_cell_length_c                   27.5862(19)
_cell_measurement_reflns_used    41371
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.3
_cell_volume                     4183.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94507
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7667
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0191P)^2^+4.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                7297
_reflns_number_total             7667
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp307853t_si_001.cif
_cod_data_source_block           '_Pt-1'
_cod_original_formula_sum        'C48 H53 N O7 Pt '
_cod_database_code               1508823