"Achiral" benzophenone ligand for highly enantioselective Ru catalysts in ketone hydrogenation.
Mikami, Koichi; Wakabayashi, Kazuki; Aikawa, Kohsuke; Organic letters 8 (2006) 1517–1519; doi:10.1021/ol052936o

data_1505849
_publ_section_title
;
 &quot;Achiral&quot; benzophenone ligand for highly enantioselective Ru
 catalysts in ketone hydrogenation.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1517
_journal_page_last               1519
_journal_paper_doi               10.1021/ol052936o
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum
'C107 H90.5 Ag Cl9.5 F7.5 N4 O9.5 P4 Ru2 S2.5'
_chemical_formula_weight         2577.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   20.9715(16)
_cell_length_b                   39.437(3)
_cell_length_c                   13.8177(10)
_cell_measurement_reflns_used    8839
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.28
_cell_volume                     11428.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            135463
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.7963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5202
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         10.390
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         26825
_refine_ls_number_restraints     2307
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+55.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                24521
_reflns_number_total             26825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052936osi20060202_091342.cif
_cod_data_source_block           CC
_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
_cod_original_formula_sum
'C107 H90.50 Ag Cl9.50 F7.50 N4 O9.50 P4 Ru2 S2.50'
_cod_database_code               1505849