Synthesis and reactivity of rhodium and iridium alkene, alkyl and silyl complexes supported by a phenyl-substituted PNP pincer ligand.
Calimano, Elisa; Tilley, T. Don; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9250–9263; doi:10.1039/b925856f

data_7025222
_publ_section_title
;
 Synthesis and reactivity of rhodium and iridium alkene, alkyl and silyl
 complexes supported by a phenyl-substituted PNP pincer ligand.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9250
_journal_page_last               9263
_journal_paper_doi               10.1039/b925856f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C46 H44 Ir N P2'
_chemical_formula_sum            'C46 H44 Ir N P2'
_chemical_formula_weight         864.96
_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                88.76(3)
_cell_angle_beta                 89.08(3)
_cell_angle_gamma                73.16(3)
_cell_formula_units_Z            2
_cell_length_a                   10.230(2)
_cell_length_b                   10.663(2)
_cell_length_c                   17.091(3)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    144(2)
_cell_measurement_theta_max      49.371
_cell_measurement_theta_min      6.535
_cell_volume                     1783.9(6)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07'
_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      144(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9035
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_correction_T_min  0.5269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.135
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                5179
_reflns_number_total             5839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925856f.txt
_cod_data_source_block           ec20s
_cod_database_code               7025222