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_4070212
_publ_section_title
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 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
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_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_moiety         'C16 H26 Cl F5 Ir N'
_chemical_formula_sum            'C16 H26 Cl F5 Ir N'
_chemical_formula_weight         555.03
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.310(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.264(9)
_cell_length_b                   9.063(5)
_cell_length_c                   25.562(14)
_cell_measurement_reflns_used    7932
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.55
_cell_volume                     3707(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    7.392
_exptl_absorpt_correction_T_max  0.5559
_exptl_absorpt_correction_T_min  0.4035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.642
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+11.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3490
_reflns_number_total             4172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900657f_si_006.cif
_cod_data_source_block           rph472_compound_2b
_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      C2/c
_cod_database_code               4070212