The Use of Chiral BINAM NHC-Rh(III) Complexes in Enantioselective Hydrosilylation of 3-Oxo-3-arylpropionic Acid Methyl or Ethyl Esters
Qin Xu; Xingxing Gu; Sijia Liu; Qinyu Dou; Min Shi; Journal of Organic Chemistry 72 (2007) 2240–2242; doi:10.1021/jo062453d

data_4022802
_publ_section_title
;
 The Use of Chiral BINAM NHC-Rh(III) Complexes in Enantioselective
 Hydrosilylation of 3-Oxo-3-arylpropionic Acid Methyl or Ethyl Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2240
_journal_page_last               2242
_journal_paper_doi               10.1021/jo062453d
_journal_volume                  72
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H37 I2 N4 O2 Rh'
_chemical_formula_weight         938.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.280(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.843(2)
_cell_length_b                   19.500(4)
_cell_length_c                   19.388(4)
_cell_measurement_reflns_used    4833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.161
_cell_measurement_theta_min      4.458
_cell_volume                     3698.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1352
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19004
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.260
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12131
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2781
_reflns_number_gt                8788
_reflns_number_total             12131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062453dsi20061201_105537.cif
_cod_data_source_block           cd25468
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4022802