Switching on the Phosphorescence of Pyrene by Cycloplatination
Hu, Jian; Yip, John H. K.; Ma, Dik-Lung; Wong, Kwok-Yin; Chung, Wai-Hong; Organometallics 28 (2009) 51–; doi:10.1021/om800410m

data_4068256
_publ_section_title
;
 Switching on the Phosphorescence of Pyrene by Cycloplatination
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              51
_journal_paper_doi               10.1021/om800410m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C55 H42 F3 O3 P3 Pd S'
_chemical_formula_weight         1039.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.3750(10)
_cell_angle_beta                 82.7110(10)
_cell_angle_gamma                80.3320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3874(4)
_cell_length_b                   14.5503(6)
_cell_length_c                   17.6890(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2358.22(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31395
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.596
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+2.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                8629
_reflns_number_total             10819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800410m_si_001.cif
_cod_data_source_block           6052
_cod_database_code               4068256