Cationic Bis-cyclometalated Iridium(III) Diimine Complexes and Their Use in Efficient Blue, Green, and Red Electroluminescent Devices
Arnold B. Tamayo; Simona Garon; Tissa Sajoto; Peter I. Djurovich; Irina M. Tsyba; Robert Bau; Mark E. Thompson; Inorganic Chemistry 44 (2005) 8723–8732; doi:10.1021/ic050970t

data_4310074
_publ_section_title
;
Cationic Bis-cyclometalated Iridium(III) Diimine Complexes and Their Use in
Efficient Blue, Green, and Red Electroluminescent Devices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8723
_journal_page_last               8732
_journal_paper_doi               10.1021/ic050970t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C37.5 H41 F6 Ir N6 O0.5 P'
_chemical_formula_weight         920.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.116(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.337(6)
_cell_length_b                   12.524(5)
_cell_length_c                   23.755(10)
_cell_measurement_reflns_used    6567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.27
_cell_volume                     4233(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25951
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(10)
_refine_ls_extinction_coef       0.00000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         17203
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          1.293
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                13994
_reflns_number_total             17203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050970tsi20050615_011524.cif
_cod_data_source_block           peter4m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C37.50 H41 F6 Ir N6 O0.50 P'
_cod_database_code               4310074