A heteroleptic cyclometalated iridium(III) fluorophenylpyridine complex from partial defluorohydrogenation reaction: synthesis, photophysical properties and mechanistic insights.
Li, Liang; Wu, Feng; Zhang, Songlin; Wang, Dawei; Ding, Yuqiang; Zhu, Zhenzhong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4539–4543; doi:10.1039/c2dt32800c

data_7022486
_publ_section_title
;
 A heteroleptic cyclometalated iridium(III) fluorophenylpyridine complex
 from partial defluorohydrogenation reaction: synthesis, photophysical
 properties and mechanistic insights.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4539
_journal_page_last               4543
_journal_paper_doi               10.1039/c2dt32800c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C33 H19 F5 Ir N3'
_chemical_formula_weight         744.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.643(3)
_cell_length_b                   17.643(3)
_cell_length_c                   34.487(7)
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.1316
_cell_volume                     10735(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16939
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0600P)^2^+210.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                2373
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32800c.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'I 41/acd :2'
_cod_database_code               7022486