Use of the Imine–Enamine Equilibrium in Cooperative Ligand Design
Wambach, Truman C.; Ahn, Jun Myun; Patrick, Brian O.; Fryzuk, Michael D.; Organometallics 32 (2013) 4431–; doi:10.1021/om400688v

data_4081196
_publ_section_title
;
 Use of the Imine--Enamine Equilibrium in Cooperative Ligand Design
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4431
_journal_paper_doi               10.1021/om400688v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C37 H45 Ir N P'
_chemical_formula_sum            'C37 H45 Ir N P'
_chemical_formula_weight         726.93
_chemical_name_common            '[CY5[NP]DIPP(PPh2)]Ir(COD)'
_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                 90.4970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0087(3)
_cell_length_b                   15.3810(5)
_cell_length_c                   20.2598(5)
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3118.75(16)
_computing_cell_refinement       BRUKERSAINT
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKE SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (SHELDICK, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       'area detector'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27332
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.366
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 08/1'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1464.0
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+2.0979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                6178
_reflns_number_total             7148
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400688v_si_002.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4081196