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_4307013
_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         'C32 H21 F4 Ir N4'
_chemical_formula_sum            'C32 H21 F4 Ir N4'
_chemical_formula_weight         729.73
_chemical_name_common            Ir-complex
_chemical_name_systematic
;
Ir-complex
;
_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 & ZCIF'
_cell_angle_alpha                76.422(2)
_cell_angle_beta                 83.913(2)
_cell_angle_gamma                80.958(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2962(9)
_cell_length_b                   10.2790(12)
_cell_length_c                   16.3298(19)
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.5
_cell_volume                     1333.3(3)
_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      295(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      NFRAMES=606,606,606,50,1206,50
_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      0.0675473
_diffrn_orient_matrix_UB_12      -0.0857145
_diffrn_orient_matrix_UB_13      -0.0089949
_diffrn_orient_matrix_UB_21      0.0174859
_diffrn_orient_matrix_UB_22      0.0416835
_diffrn_orient_matrix_UB_23      -0.0615067
_diffrn_orient_matrix_UB_31      0.1005305
_diffrn_orient_matrix_UB_32      0.0335143
_diffrn_orient_matrix_UB_33      0.0112036
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17400
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.23
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    not_measure
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_id                'Dedeian ARL-BP-10 from MeCN/DCM'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.070
_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     393
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+1.125P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                5650
_reflns_number_total             6047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061513vsi20060810_092512_2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4307013
_diffrn_measurement_total_frames-ccd 3124
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 8
_diffrn_measurement_total_time-ccd 13.15
_diffrn_measurement_frame_size-ccd 512