Ligand Based Dual Fluorescence and Phosphorescence Emission from BODIPY Platinum Complexes and Its Application to Ratiometric Singlet Oxygen Detection.
Geist, Fabian; Jackel, Andrej; Winter, Rainer F.; Inorganic chemistry 54 (2015) 10946–10957; doi:10.1021/acs.inorgchem.5b01969

data_4344435
_publ_section_title
;
 Ligand Based Dual Fluorescence and Phosphorescence Emission from BODIPY
 Platinum Complexes and Its Application to Ratiometric Singlet Oxygen
 Detection.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10946
_journal_page_last               10957
_journal_paper_doi               10.1021/acs.inorgchem.5b01969
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H39 B Br F2 N2 P2 Pt'
_chemical_formula_weight         1029.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.449(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9600(7)
_cell_length_b                   12.4443(4)
_cell_length_c                   25.7749(13)
_cell_measurement_reflns_used    43285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.60
_cell_volume                     4088.0(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43257
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.4608
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelets
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                6098
_reflns_number_total             7948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01969_si_002.cif
_cod_data_source_block           d:\fgbw11
_cod_depositor_comments
'Adding full bibliography for 4344433--4344435.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4344435