Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis, Photophysics, and Organic Light-Emitting Diode Fabrication
Bo-Sian Du; Chen-Huey Lin; Yun Chi; Jui-Yi Hung; Min-Wen Chung; Tsung-Yi Lin; Gene-Hsiang Lee; Ken-Tsung Wong; Pi-Tai Chou; Wen-Yi Hung; Hao-Chih Chiu; Inorganic Chemistry 49 (2010) 8713–8723; doi:10.1021/ic100935b

data_4316577
_publ_section_title
;
 Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and
 Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis,
 Photophysics, and Organic Light-Emitting Diode Fabrication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8713
_journal_page_last               8723
_journal_paper_doi               10.1021/ic100935b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H35 Cl3 F2 Ir N4 P'
_chemical_formula_weight         1071.35
_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                102.351(1)
_cell_angle_beta                 101.616(1)
_cell_angle_gamma                96.608(1)
_cell_formula_units_Z            6
_cell_length_a                   12.8852(6)
_cell_length_b                   20.4021(10)
_cell_length_c                   25.3648(12)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.37
_cell_volume                     6292.5(5)
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82616
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  0.5441
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         28866
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+22.4092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                23569
_reflns_number_total             28866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100935b_si_001_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_database_code               4316577