A Catalytically Active, Charge-Neutral Rh(I) Zwitterion Featuring a P,N-Substituted "Naked" Indenide Ligand
Mark Stradiotto; Judy Cipot; Robert McDonald; Journal of the American Chemical Society 125 (2003) 5618–5619; doi:10.1021/ja034543v

data_4113730
_publ_contact_author
; 
      Mark Stradiotto
    Assistant Professor
    Dalhousie University
    Department of Chemistry
    Halifax, Nova Scotia
    Canada
    B3H 4J3
;
_publ_contact_author_email       mark.stradiotto@dal.ca
_publ_contact_author_fax         '902 494 1310'
_publ_contact_author_phone       '902 494 7190'
_publ_section_title
;
 A Catalytically Active, Charge-Neutral Rh(I) Zwitterion Featuring a
 P,N-Substituted "Naked" Indenide Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5618
_journal_page_last               5619
_journal_paper_doi               10.1021/ja034543v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C28 H42 B F4 N O P Rh'
_chemical_formula_weight         629.32
_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                77.6417(9)
_cell_angle_beta                 73.6000(9)
_cell_angle_gamma                82.7989(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4626(5)
_cell_length_b                   12.2347(6)
_cell_length_c                   12.9606(6)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.383
_cell_measurement_theta_min      2.249
_cell_volume                     1402.69(12)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10660
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0421P)^2^+0.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5084
_reflns_number_total             5714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja034543vsi20030327_080604_2.cif
_cod_data_source_block           Compound3b
_cod_database_code               4113730