Reactions of Anilines and Benzamides with a Fourteen-Electron Iridium(I) Bis(Phosphinite) Complex: N-H Oxidative Addition versus Lewis Base Coordination.
Sykes, Alison Cartwright; White, Peter; Brookhart, Maurice; Organometallics 25 (2006) 1664–1675; doi:10.1021/om051070n

data_4074972
_publ_section_title
;
 Reactions of Anilines and Benzamides with a Fourteen-Electron Iridium(I)
 Bis(Phosphinite) Complex: N-H Oxidative Addition versus Lewis Base
 Coordination.
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1664
_journal_page_last               1675
_journal_paper_doi               10.1021/om051070n
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H41 F5 Ir N O2 P2 '
_chemical_formula_sum            'C28 H41 F5 Ir N O2 P2'
_chemical_formula_weight         772.79
_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'
_cell_angle_alpha                87.704(3)
_cell_angle_beta                 76.436(3)
_cell_angle_gamma                86.539(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9192(7)
_cell_length_b                   13.0478(11)
_cell_length_c                   15.4852(14)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.50
_cell_volume                     1552.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30005
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.47
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             766.77
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8054
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.026
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                8055
_reflns_number_total             9073
_reflns_threshold_expression     'Inet > 2.5\s(Inet)'
_cod_data_source_file            om051070nsi20051215_121938.cif
_cod_data_source_block           c04217
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1552.04(24)
_cod_original_formula_sum        'C28 H41 F5 Ir N O2 P2 '
_cod_database_code               4074972