Synthesis, photophysical properties, and excited state dynamics of a platinum complex of tetracene imide disulfide
Takafumi Nakagawa; Tsuyoshi Suzuki; Matthias Konig; Dirk M. Guldi; Yutaka Matsu; Chem.Commun. 49 (2013) 10394–; doi:10.1039/c3cc46068a

data_7109982
_publ_section_title
;
 Synthesis, photophysical properties, and excited state dynamics of a
 platinum complex of tetracene imide disulfide
;
_journal_name_full               Chem.Commun.
_journal_page_first              10394
_journal_paper_doi               10.1039/c3cc46068a
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62 H51 N1 O2 P2 Pt1 S2'
_chemical_formula_sum            'C62 H51 N O2 P2 Pt S2'
_chemical_formula_weight         1163.19
_chemical_name_systematic
;
 TIDSPtPPh32
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_date             2013-09-07
_cell_angle_alpha                85.265(2)
_cell_angle_beta                 79.447(2)
_cell_angle_gamma                78.3350(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6201(3)
_cell_length_b                   13.7861(3)
_cell_length_c                   13.8277(3)
_cell_measurement_reflns_used    19692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.255
_cell_measurement_wavelength     1.54178
_cell_volume                     2496.97(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28911
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    7.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.9
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                7799
_reflns_number_total             8969
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc46068a.txt
_cod_data_source_block           TIDSPt
_cod_original_cell_volume        2496.97(9)
_cod_database_code               7109982