Blue Phosphorescence from Mixed Cyano-Isocyanide Cyclometalated Iridium(III) Complexes
Kenneth Dedeian; Jianmin Shi; Eric Forsythe; David C. Morton; Peter Y. Zavalij; Inorganic Chemistry 46 (2007) 1603–1611; doi:10.1021/ic061513v

data_4307012
_publ_section_title
;
Blue Phosphorescence from Mixed Cyano-Isocyanide Cyclometalated
Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1603
_journal_page_last               1611
_journal_paper_doi               10.1021/ic061513v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C28 H21 F4 Ir N4'
_chemical_formula_sum            'C28 H21 F4 Ir N4'
_chemical_formula_weight         681.69
_chemical_name_common            Ir-complex
_chemical_name_systematic
;
Ir-complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8370(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8934(3)
_cell_length_b                   15.7855(4)
_cell_length_c                   15.7627(4)
_cell_measurement_reflns_used    8320
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.4
_cell_volume                     2461.43(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      NFRAMES=606,606,606,50,967
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0546854
_diffrn_orient_matrix_UB_12      -0.0489750
_diffrn_orient_matrix_UB_13      -0.0215562
_diffrn_orient_matrix_UB_21      0.0063431
_diffrn_orient_matrix_UB_22      -0.0272605
_diffrn_orient_matrix_UB_23      0.0571826
_diffrn_orient_matrix_UB_31      -0.0847910
_diffrn_orient_matrix_UB_32      0.0295285
_diffrn_orient_matrix_UB_33      0.0170743
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0212
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29372
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.41
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.10
_exptl_absorpt_coefficient_mu    5.480
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_id                'Dedeian Ken ARL'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+5.35P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                4982
_reflns_number_total             5636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061513vsi20060810_092512_1.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307012
_diffrn_measurement_total_frames-ccd 2835
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.9
_diffrn_measurement_frame_time-ccd 15
_diffrn_measurement_total_time-ccd 17.4
_diffrn_measurement_frame_size-ccd 512