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_4113729
_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            'C26 H40 Cl3 N P Rh'
_chemical_formula_weight         606.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.6882(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7732(11)
_cell_length_b                   8.2243(6)
_cell_length_c                   20.9941(15)
_cell_measurement_reflns_used    6422
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.346
_cell_measurement_theta_min      2.660
_cell_volume                     2722.2(3)
_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    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15470
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0468P)^2^+4.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                5091
_reflns_number_total             5548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja034543vsi20030327_080604_1.cif
_cod_data_source_block           Compound2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4113729