Phosphorescent Ir(iii) complexes bearing double benzyldiphenylphosphine cyclometalates; strategic synthesis, fundamental and integration for white OLED fabrication
Hung, Jui-Yi; Lin, Chen-Huey; Chi, Yun; Chung, Min-Wen; Chen, Yi-Ju; Lee, Gene-Hsiang; Chou, Pi-Tai; Chen, Chung-Chia; Wu, Chung-Chih; Journal of Materials Chemistry 20 (2010) 7682–; doi:10.1039/c0jm00653j

data_7212920
_publ_section_title
;
 Phosphorescent Ir(iii) complexes bearing double benzyldiphenylphosphine
 cyclometalates; strategic synthesis, fundamental and integration for
 white OLED fabrication
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7682
_journal_paper_doi               10.1039/c0jm00653j
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C57 H49 Ir N4 P2'
_chemical_formula_weight         1044.14
_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                103.385(1)
_cell_angle_beta                 100.342(1)
_cell_angle_gamma                105.530(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9627(5)
_cell_length_b                   11.9508(5)
_cell_length_c                   18.5245(8)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.24
_cell_volume                     2198.02(17)
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28811
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.3851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                9278
_reflns_number_total             10082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm00653j.txt
_cod_data_source_block           complex(5)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212920