A Monomeric Perfluoroalkyl Iridium(III) Amido Complex with an Ir═N Double Bond and Its Reactions To Activate sp3Carbon−Hydrogen Bonds at Room Temperature
Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L.; Organometallics 28 (2009) 4646–; doi:10.1021/om900657f

data_4070211
_publ_section_title
;
 A Monomeric Perfluoroalkyl Iridium(III) Amido Complex with an Ir&#x2550;N
 Double Bond and Its Reactions To Activate sp3Carbon&#x2212;Hydrogen Bonds
 at Room Temperature
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4646
_journal_paper_doi               10.1021/om900657f
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C16 H25 F5 Ir N'
_chemical_formula_weight         518.57
_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                109.363(2)
_cell_angle_beta                 98.482(2)
_cell_angle_gamma                100.831(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9536(2)
_cell_length_b                   9.1043(2)
_cell_length_c                   13.5083(3)
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.91
_cell_measurement_theta_min      5.20
_cell_volume                     882.86(4)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.909
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7044
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         68.02
_diffrn_reflns_theta_min         5.20
_exptl_absorpt_coefficient_mu    15.069
_exptl_absorpt_correction_T_max  0.2268
_exptl_absorpt_correction_T_min  0.1362
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                2716
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900657f_si_005.cif
_cod_data_source_block           rph501_compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4070211