Boron Dipyrromethene (Bodipy) Phosphorescence Revealed in [Ir(ppy)2(bpy-C\τbC-Bodipy)]+
Aaron A. Rachford; Raymond Ziessel; Thomas Bura; Pascal Retailleau; Felix N. Castellano; Inorganic Chemistry 49 (2010) 3730–3736; doi:10.1021/ic901996u

data_4315366
_publ_contact_author_address
;
Department of Chemistry and Center for Photochemical Sciences
Bowling Green State University
Bowling Green
Ohio 43403
USA, 
Laboratoire de Chimie Organique et Spectroscopies Avanc\'ees
associ\'e au CNRS
Ecole de Chimie, Polym\`eres, Mat\'eriaux (ECPM)
25 rue Becquerel
67087 Strasbourg Cedex 02
France
;
_publ_contact_author_email       ziessel@unistra.fr;castell@bgsu.edu
_publ_contact_author_fax         0390242635
_publ_contact_author_name
;
'Castellano, Felix N.;Raymond Ziessel'
;
_publ_contact_author_phone       0390242689
_publ_section_title
;
 Boron Dipyrromethene (Bodipy) Phosphorescence Revealed in
 [Ir(ppy)2(bpy-C\\tbC-Bodipy)]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3730
_journal_page_last               3736
_journal_paper_doi               10.1021/ic901996u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C34 H24 Ir N4, F6 P, C2 H3 N'
_chemical_formula_sum            'C36 H27 F6 Ir N5 P'
_chemical_formula_weight         866.80
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-02-10
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.83(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.287(2)
_cell_length_b                   10.081(1)
_cell_length_c                   23.258(4)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.0
_cell_volume                     3310.1(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_structure_solution    'DIRDIF99 (Beurskens, et al. 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36260
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5861
_reflns_number_total             7852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901996u_si_002.cif
_cod_data_source_block           complex_2
_cod_database_code               4315366