Synthesis, Characterization, and Physical Properties of Cyclometalated Iridium(III) Complexes with 2-Phenylthiophene or 2-Phenylfuran Ligands
Ren, Xiaofan; Giesen, David J.; Rajeswaran, Manju; Madaras, Marcel; Organometallics 28 (2009) 6079–; doi:10.1021/om9006246

data_4070131
_publ_contact_author
;
        Manju Rajeswaran
        Eastman Kodak Company
        Kodak Research Laboratories
        Rochester, NY 14650-2106
        USA        
;
_publ_section_title
;
 Synthesis, Characterization, and Physical Properties of Cyclometalated
 Iridium(III) Complexes with 2-Phenylthiophene or 2-Phenylfuran Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6079
_journal_paper_doi               10.1021/om9006246
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C28 H17 F4 Ir N4 O'
_chemical_formula_weight         693.66
_chemical_name_common            Ir(dfppz)2(pf)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2754(5)
_cell_length_b                   14.7377(3)
_cell_length_c                   9.8671(2)
_cell_measurement_reflns_used    178231
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.998
_cell_volume                     2491.75(10)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
Collect (Nonius, 2000)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
SHELXTL 
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      566(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f + \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  0.1928
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28861
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3383
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9006246_si_002.cif
_cod_data_source_block           pf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070131