Rational Design, Synthesis, and Characterization of Deep Blue Phosphorescent Ir(III) Complexes Containing (4'-Substituted-2'-pyridyl)-1,2,4-triazole Ancillary Ligands
Hea Jung Park; Ji Na Kim; Hyun-Ji Yoo; Kyung-Ryang Wee; Sang Ook Kang; Dae Won Cho; Ung Chan Yoon; Journal of Organic Chemistry 78 (2013) 8054–8064; doi:10.1021/jo4012514

data_4028501
_publ_section_title
;
 Rational Design, Synthesis, and Characterization of Deep Blue
 Phosphorescent Ir(III) Complexes Containing
 (4'-Substituted-2'-pyridyl)-1,2,4-triazole Ancillary Ligands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8054
_journal_page_last               8064
_journal_paper_doi               10.1021/jo4012514
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C34 H24 Cl2 F7 Ir N6'
_chemical_formula_weight         912.69
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2827(11)
_cell_length_b                   19.8394(19)
_cell_length_c                   14.7376(14)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.27
_cell_volume                     3298.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28979
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_correction_T_min  0.3706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+4.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                6078
_reflns_number_total             6480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4012514_si_002.cif
_cod_data_source_block           ir2
_cod_database_code               4028501