A Supramolecularly-Caged Ionic Iridium(III) Complex Yielding Bright and Very Stable Solid-State Light-Emitting Electrochemical Cells
Stefan Graber; Kevin Doyle; Markus Neuburger; Catherine E. Housecroft; Edwin C. Constable; Rubén D. Costa; Enrique Ortí; Diego Repetto; Henk J. Bolink; Journal of the American Chemical Society 130 (2008) 14944–14945; doi:10.1021/ja805900e

data_4108641
_publ_section_title
;
 A Supramolecularly-Caged Ionic Iridium(III) Complex Yielding Bright and
 Very Stable Solid-State Light-Emitting Electrochemical Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14944
_journal_page_last               14945
_journal_paper_doi               10.1021/ja805900e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C42 H30 Ir N4 S, F6 P'
_chemical_formula_sum            'C42 H30 F6 Ir N4 P S'
_chemical_formula_weight         959.97
_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
_audit_creation_date             06-11-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                88.4421(7)
_cell_angle_beta                 84.1063(6)
_cell_angle_gamma                76.9381(6)
_cell_formula_units_Z            4
_cell_length_a                   9.69910(10)
_cell_length_b                   15.7821(2)
_cell_length_c                   24.6302(2)
_cell_measurement_reflns_used    17252
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     3653.21(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34071
_diffrn_reflns_theta_full        27.870
_diffrn_reflns_theta_max         27.870
_diffrn_reflns_theta_min         1.561
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         12307
_refine_ls_number_restraints     1771
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.016869
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.259 0.921E-01 0.719E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0464
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0277
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                12307
_reflns_number_total             17408
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.11065(6)
_oxford_structure_analysis_title '11230952 kdNew_173k'
_cod_data_source_file            ja805900e_si_002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H30 F6 Ir1 N4 P1 S1'
_cod_database_code               4108641