Structure and Reactivity of Rhodium(I) Complexes Based on Electron-Withdrawing Pyrrolyl-PCP-Pincer Ligands
Kossoy, Elizaveta; Rybtchinski, Boris; Diskin-Posner, Yael; Shimon, Linda J. W.; Leitus, Gregory; Milstein, David; Organometallics 28 (2009) 523–; doi:10.1021/om800792y

data_4068388
_publ_section_title
;
 Structure and Reactivity of Rhodium(I) Complexes Based on
 Electron-Withdrawing Pyrrolyl-PCP-Pincer Ligands
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              523
_journal_paper_doi               10.1021/om800792y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C25 H26 I2 N4 P2 Rh, C16 H36 N, C4 H8 O'
_chemical_formula_sum            'C45 H70 I2 N5 O P2 Rh'
_chemical_formula_weight         1115.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 119.5274(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2256(2)
_cell_length_b                   15.7831(3)
_cell_length_c                   13.3389(2)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2422.74(7)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker - Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30712
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7813
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.943
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0298P)^2^+1.7924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4879
_reflns_number_total             5522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800792y_si_005.cif
_cod_data_source_block           m803a
_cod_original_cell_volume        2422.82(7)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4068388