Iridium(III) Bis-tridentate Complexes with 6-(5-Trifluoromethylpyrazol-3-yl)-2,2′-bipyridine Chelating Ligands: Synthesis, Characterization, and Photophysical Properties
Chen, Jing-Lin; Wu, Yu-Hui; He, Li-Hua; Wen, He-Rui; Liao, Jinsheng; Hong, Ruijin; Organometallics 29 (2010) 2882–; doi:10.1021/om100186k

data_4065907
_publ_section_title
;
 Iridium(III) Bis-tridentate Complexes with
 6-(5-Trifluoromethylpyrazol-3-yl)-2,2&#x2032;-bipyridine Chelating
 Ligands: Synthesis, Characterization, and Photophysical Properties
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2882
_journal_paper_doi               10.1021/om100186k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C28 H16 F12 Ir N8 P'
_chemical_formula_weight         915.68
_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                77.220(3)
_cell_angle_beta                 76.753(3)
_cell_angle_gamma                68.676(3)
_cell_formula_units_Z            2
_cell_length_a                   9.538(3)
_cell_length_b                   10.937(3)
_cell_length_c                   16.426(4)
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.47
_cell_volume                     1535.7(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8668
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    4.508
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(r.h. blessing, acta cryst. (1995), a51, 33-38)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+8.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3579
_reflns_number_total             4768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100186k_si_002.cif
_cod_data_source_block           complex-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065907