Solvent-Induced Aggregation through Metal...Metal/π...π Interactions: Large Solvatochromism of Luminescent Organoplatinum(II) Terpyridyl Complexes
Vivian Wing-Wah Yam; Keith Man-Chung Wong; Nianyong Zhu; Journal of the American Chemical Society 124 (2002) 6506–6507; doi:10.1021/ja025811c

data_4114854
_publ_section_title
;
 Solvent-Induced Aggregation through Metal...Metal/\p...\p Interactions:
 Large Solvatochromism of Luminescent Organoplatinum(II) Terpyridyl
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6506
_journal_page_last               6507
_journal_paper_doi               10.1021/ja025811c
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C30 H30 N3 Pt1'
_chemical_formula_sum            'C20 H12 F3 N3 O3 Pt S'
_chemical_formula_weight         626.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.543(5)
_cell_length_b                   6.7760(14)
_cell_length_c                   28.608(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4369.9(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.829
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14876
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    6.569
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                1572
_reflns_number_total             3384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025811c_s2_1.cif
_cod_data_source_block           compound1(in_green_form)
_cod_original_cell_volume        4369.9(15)
_cod_database_code               4114854