Imine Hydrolysis and Role of a Rhodium(I)-Imine-Amine Complex in Homogeneous H2-Hydrogenation of the Imine and a Rare Example of Inequivalent NH2 Protons
Paolo Marcazzan; Chalil Abu-Gnim; Kapila N. Seneviratne; Brian R. James; Inorganic Chemistry 43 (2004) 4820–4824; doi:10.1021/ic040037a

data_4311395
_publ_section_title
;
 Imine Hydrolysis and Role of a Rhodium(I)-Imine-Amine Complex in
 Homogeneous H2-Hydrogenation of the Imine and a Rare Example of
 Inequivalent NH2 Protons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4820
_journal_page_last               4824
_journal_paper_doi               10.1021/ic040037a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C63 H64 F6 N2 P3 Rh'
_chemical_formula_sum            'C63 H64 F6 N2 P3 Rh'
_chemical_formula_weight         1158.98
_chemical_name_common            99011Z
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.299(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5104(14)
_cell_length_b                   19.986(2)
_cell_length_c                   25.219(4)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.31
_cell_volume                     5725.3(13)
_computing_cell_refinement       'SMART V4.043, Siemens'
_computing_data_collection       'SMART V4.043, Siemens'
_computing_data_reduction        'SAINT V4.050, Siemens'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD System, Siemens'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41237
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+7.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                7604
_reflns_number_total             10051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040037a.cif
_cod_data_source_block           99011z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311395