A stereochemically well-defined rhodium(III) catalyst for asymmetric transfer hydrogenation of ketones.
Matharu, Daljit S.; Morris, David J.; Kawamoto, Aparecida M.; Clarkson, Guy J.; Wills, Martin; Organic letters 7 (2005) 5489–5491; doi:10.1021/ol052559f

data_1506779
_publ_section_title
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 A stereochemically well-defined rhodium(III) catalyst for asymmetric
 transfer hydrogenation of ketones.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5489
_journal_page_last               5491
_journal_paper_doi               10.1021/ol052559f
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C40 H41 Cl10 N2 O2 Rh S'
_chemical_formula_weight         1071.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.219(9)
_cell_length_b                   17.256(10)
_cell_length_c                   19.305(12)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.958
_cell_measurement_theta_min      2.134
_cell_volume                     4737(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28821
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         11194
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                6134
_reflns_number_total             11194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052559fsi20051025_053305.cif
_cod_data_source_block           dm2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1506779