Amine olefin rhodium(I) complexes: pKa and NH bond strength.
Büttner, Torsten; Breher, Frank; Grützmacher, Hansjörg; Chemical communications (Cambridge, England)  (2004) 2820–2821; doi:10.1039/b409981h

data_7102734
_publ_section_title
;
 Amine olefin rhodium(I) complexes: pKa and NH bond strength.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2820
_journal_page_last               2821
_journal_paper_doi               10.1039/b409981h
_journal_year                    2004
_chemical_formula_moiety         'C47 H37.50 F3 N2.50 O3 Rh S'
_chemical_formula_sum            'C47 H37.5 F3 N2.5 O3 Rh S'
_chemical_formula_weight         877.27
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4185(10)
_cell_length_b                   16.5711(8)
_cell_length_c                   22.8224(11)
_cell_measurement_temperature    200(2)
_cell_volume                     7647.5(6)
_computing_molecular_graphics    'Ortep32 for Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART with CCD detector'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62096
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod-like crystal'
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          1.483
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+9.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                13521
_reflns_number_total             15645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409981h.txt
_cod_data_source_block           Rh_Amine
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C47 H37.50 F3 N2.50 O3 Rh S'
_cod_database_code               7102734