Efficient Dipyrrin-Centered Phosphorescence at Room Temperature from Bis-Cyclometalated Iridium(III) Dipyrrinato Complexes
Kenneth Hanson; Arnold Tamayo; Vyacheslav V. Diev; Matthew T. Whited; Peter I. Djurovich; Mark E. Thompson; Inorganic Chemistry 49 (2010) 6077–6084; doi:10.1021/ic100633w

data_4315939
_publ_contact_author_address
;University of Southern California
Los Angeles, CA 90089
;
_publ_contact_author_email       met@usc.edu
_publ_contact_author_fax         213-740-8594
_publ_contact_author_name        'Mark E. Thompson'
_publ_contact_author_phone       213-740-6402
_publ_section_title
;
 Efficient Dipyrrin-Centered Phosphorescence at Room Temperature from
 Bis-Cyclometalated Iridium(III) Dipyrrinato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6077
_journal_page_last               6084
_journal_paper_doi               10.1021/ic100633w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H31 Ir N6'
_chemical_formula_sum            'C36 H31 Ir N6'
_chemical_formula_weight         739.87
_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                96.441(2)
_cell_angle_beta                 98.012(2)
_cell_angle_gamma                93.279(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0797(10)
_cell_length_b                   12.0765(13)
_cell_length_c                   25.615(3)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.43
_cell_volume                     3059.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18572
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.790
_refine_diff_density_rms         0.200
_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     781
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                8964
_reflns_number_total             13091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100633w_si_002_3.cif
_cod_data_source_block           irdpy3mabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3059.6(5)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4315939