Structural and Spectroscopic Studies on Pt...Pt and π-π Interactions in Luminescent Multinuclear Cyclometalated Platinum(II) Homologues Tethered by Oligophosphine Auxiliaries
Wei Lu; Michael C. W. Chan; Nianyong Zhu; Chi-Ming Che; Chuannan Li; Zheng Hui; Journal of the American Chemical Society 126 (2004) 7639–7651; doi:10.1021/ja039727o

data_4112682
_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
;
 Structural and Spectroscopic Studies on Pt...Pt and \p-\p Interactions in
 Luminescent Multinuclear Cyclometalated Platinum(II) Homologues Tethered
 by Oligophosphine Auxiliaries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7639
_journal_page_last               7651
_journal_paper_doi               10.1021/ja039727o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C40 H30 F12 O10 P4 Pt2'
_chemical_formula_sum            'C77 H82 F12 N6 O8 P4 Pt2'
_chemical_formula_weight         1961.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.365(3)
_cell_length_b                   19.365(3)
_cell_length_c                   42.143(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     13686(4)
_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      253(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39584
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             5844
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                4075
_reflns_number_total             6474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039727osi20040406_083915_4.cif
_cod_data_source_block           Cpd22(PF6)2-mar794
_cod_database_code               4112682