Phosphorescent molecular tweezers based on alkynylplatinum(ii) terpyridine system: turning on of NIR emission via heterologous Pt⋯M interactions (M = PtII, PdII, AuIII and AuI)
Tanaka, Yuya; Man-Chung Wong, Keith; Wing-Wah Yam, Vivian; Chemical Science 3 (2012) 1185–; doi:10.1039/c2sc00935h

data_1515039
_publ_section_title
;
 Phosphorescent molecular tweezers based on alkynylplatinum(ii)
 terpyridine system: turning on of NIR emission via heterologous
 Pt&#x22EF;M interactions (M = PtII, PdII, AuIII and AuI)
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1185
_journal_paper_doi               10.1039/c2sc00935h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C83 H97 N7 Pt2, 2(C4 H10 O), 2(C F3 O3 S)'
_chemical_formula_sum            'C93 H117 F6 N7 O8 Pt2 S2'
_chemical_formula_weight         2029.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.2040(10)
_cell_angle_beta                 101.673(2)
_cell_angle_gamma                95.081(2)
_cell_formula_units_Z            4
_cell_length_a                   19.5557(18)
_cell_length_b                   20.1957(19)
_cell_length_c                   30.683(3)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     11622.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65692
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1689
_refine_ls_number_reflns         40223
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                20735
_reflns_number_total             40223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00935h.txt
_cod_data_source_block           pt2
_cod_original_cell_volume        11622.5(19)
_cod_database_code               1515039