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_4114855
_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         'C26 H20 O6 Pt1 S1'
_chemical_formula_sum            'C20 H12 F3 N3 O3 Pt S'
_chemical_formula_weight         626.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 94.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.847(4)
_cell_length_b                   14.801(3)
_cell_length_c                   6.8670(14)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2011.4(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5221
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    7.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.015
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+37.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2597
_reflns_number_gt                2209
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025811c_s2_2.cif
_cod_data_source_block           compound1(in_red_form)
_cod_database_code               4114855