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_7102735
_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         'C52 H50 N2 O Rh'
_chemical_formula_sum            'C52 H50 N2 O Rh'
_chemical_formula_weight         821.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   35.519(2)
_cell_length_b                   35.519(2)
_cell_length_c                   12.8788(15)
_cell_measurement_temperature    150(2)
_cell_volume                     16248(2)
_computing_molecular_graphics    'Ortep32 for Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42552
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod-like crystal'
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.304
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                8708
_reflns_number_total             9939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409981h.txt
_cod_data_source_block           Rh_Amide
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7102735