New Bis(oxazolinyl)phenyl−Ruthenium(II) Complexes and Their Catalytic Activity for Enantioselective Hydrogenation and Transfer Hydrogenation of Ketones
Ito, Jun-ichi; Ujiie, Satoshi; Nishiyama, Hisao; Organometallics 28 (2009) 630–; doi:10.1021/om800953f

data_4068570
_publ_section_title
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 New Bis(oxazolinyl)phenyl&#x2212;Ruthenium(II) Complexes and Their
 Catalytic Activity for Enantioselective Hydrogenation and Transfer
 Hydrogenation of Ketones
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_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              630
_journal_paper_doi               10.1021/om800953f
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C38 H46 Cl4 N4 O6 Ru2 Zn'
_chemical_formula_weight         1064.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.657(17)
_cell_angle_beta                 91.08(2)
_cell_angle_gamma                105.23(2)
_cell_formula_units_Z            2
_cell_length_a                   8.320(7)
_cell_length_b                   10.286(9)
_cell_length_c                   26.63(2)
_cell_measurement_reflns_used    2606
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.32
_cell_volume                     2176(3)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15663
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.428229
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+5.4074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                7580
_reflns_number_total             10175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800953f_si_001.cif
_cod_data_source_block           complex_2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068570