Heteroleptic Cyclometalated Iridium(III) Complexes Displaying Blue Phosphorescence in Solution and Solid State at Room Temperature
Cheng-Han Yang; Shih-Wen Li; Yun Chi; Yi-Ming Cheng; Yu-Shan Yeh; Pi-Tai Chou; Gene-Hsiang Lee; Chih-Hsiang Wang; Ching-Fong Shu; Inorganic Chemistry 44 (2005) 7770–7780; doi:10.1021/ic050311g

data_4309812
_publ_section_title
;
Heteroleptic Cyclometalated Iridium(III) Complexes Displaying Blue
Phosphorescence in Solution and Solid State at Room Temperature
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7770
_journal_page_last               7780
_journal_paper_doi               10.1021/ic050311g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H28 Cl4 F9 Ir N8'
_chemical_formula_weight         1053.64
_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                103.941(1)
_cell_angle_beta                 99.917(1)
_cell_angle_gamma                107.633(1)
_cell_formula_units_Z            2
_cell_length_a                   9.3973(4)
_cell_length_b                   12.6736(5)
_cell_length_c                   17.8433(7)
_cell_measurement_reflns_used    5548
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.35
_cell_volume                     1895.27(13)
_computing_cell_refinement       'Bruker SAINT'
_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      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25080
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.5102
_exptl_absorpt_correction_T_min  0.4432
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+2.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                8195
_reflns_number_total             8685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050311gsi20050301_082121.cif
_cod_data_source_block           ic10478
_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               4309812