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_4081198
_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         'C31 H33 Ir N O2 P'
_chemical_formula_sum            'C31 H33 Ir N O2 P'
_chemical_formula_weight         674.75
_chemical_name_common            {CY5[NP]DIPP(PPh2)}Ir(CO)2
_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                81.112(5)
_cell_angle_beta                 78.791(5)
_cell_angle_gamma                68.378(5)
_cell_formula_units_Z            2
_cell_length_a                   8.700(5)
_cell_length_b                   9.338(5)
_cell_length_c                   18.565(5)
_cell_measurement_temperature    173
_cell_volume                     1369.7(11)
_computing_cell_refinement       BRUKERSAINT
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        BRUKERSAINT
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17076
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 08/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          .220
_exptl_crystal_size_mid          .180
_exptl_crystal_size_min          .100
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+1.0175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                4664
_reflns_number_total             4804
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400688v_si_002.cif
_cod_data_source_block           6a
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081198