Benzimidazoles as Ligands in the Ruthenium-Catalyzed Enantioselective Bifunctional Hydrogenation of Ketones
Praetorius, Jeremy M.; Wang, Ruiyao; Crudden, Cathleen M.; Organometallics 29 (2010) 554–; doi:10.1021/om900897b

data_4067362
_publ_section_title
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 Benzimidazoles as Ligands in the Ruthenium-Catalyzed Enantioselective
 Bifunctional Hydrogenation of Ketones
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              554
_journal_paper_doi               10.1021/om900897b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C72 H72 Cl2 N4 O P2 Ru'
_chemical_formula_weight         1243.25
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5121(16)
_cell_length_b                   22.639(3)
_cell_length_c                   21.756(3)
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      2.60
_cell_volume                     6162.6(14)
_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      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         25.99
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_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+4.9400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4693
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900897b_si_001.cif
_cod_data_source_block           cc27
_cod_depositor_comments
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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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6162.6(13)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4067362