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_7025221
_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 H45 Ir N P2, C6 Cl2, C6 H4 Cl2, Cl'
_chemical_formula_sum            'C58 H49 Cl5 Ir N P2'
_chemical_formula_weight         1191.37
_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                88.097(4)
_cell_angle_beta                 81.884(4)
_cell_angle_gamma                80.357(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6344(14)
_cell_length_b                   10.6886(15)
_cell_length_c                   24.996(4)
_cell_measurement_reflns_used    38976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      136.574
_cell_measurement_theta_min      8.391
_cell_volume                     2512.1(6)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    Mercury
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors'
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37973
_diffrn_reflns_theta_full        68.57
_diffrn_reflns_theta_max         68.57
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    8.501
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                8592
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925856f.txt
_cod_data_source_block           ec29f
_cod_database_code               7025221