Sensitizing the Sensitizer: The Synthesis and Photophysical Study of Bodipy-Pt(II)(diimine)(dithiolate) Conjugates
Theodore Lazarides; Theresa M. McCormick; Kristina C. Wilson; Soohyun Lee; David W. McCamant; Richard Eisenberg; Journal of the American Chemical Society 133 (2011) 350–364; doi:10.1021/ja1070366

data_4105518
_publ_section_title
;
 Sensitizing the Sensitizer: The Synthesis and Photophysical Study of
 Bodipy-Pt(II)(diimine)(dithiolate) Conjugates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              350
_journal_page_last               364
_journal_paper_doi               10.1021/ja1070366
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C34 H35 B F2 N4 Pt S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H36 B Cl F2 N4 Pt S2'
_chemical_formula_weight         850.14
_chemical_name_common            eistl02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.304(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.713(3)
_cell_length_b                   7.6858(6)
_cell_length_c                   22.7719(19)
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.61
_cell_volume                     6513.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55680
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.6383
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         11329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0240P)^2^+9.9553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                9287
_reflns_number_total             11329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1070366_si_002_2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C34.50 H36 B Cl F2 N4 Pt S2'
_cod_database_code               4105518