Enantioselective hydrocyanation of aldehydes catalyzed by [Li{Ru(phgly)2(binap)}]X (X = Cl, Br).
Kurono, Nobuhito; Yoshikawa, Tatsuya; Yamasaki, Mikio; Ohkuma, Takeshi; Organic letters 13 (2011) 1254–1257; doi:10.1021/ol200187d

data_1502053
_publ_section_title
;
 Enantioselective hydrocyanation of aldehydes catalyzed by
 [Li{Ru(phgly)2(binap)}]X (X = Cl, Br).
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1254
_journal_page_last               1257
_journal_paper_doi               10.1021/ol200187d
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'(C60 H48 N2 O4 P2 Ru), 2.5(C4 H8 O), Li, 2H2O'
_chemical_formula_sum            'C70 H72 Br Li N2 O8.5 P2 Ru'
_chemical_formula_weight         1327.21
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.1277(6)
_cell_length_b                   18.8951(6)
_cell_length_c                   20.9790(15)
_cell_measurement_reflns_used    34479
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     6393.0(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5159 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11483
_refine_ls_number_restraints     66
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                9403
_reflns_number_total             11483
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol200187d_si_002.cif
_cod_data_source_block           '_kurono081119'
_cod_original_cell_volume        6393.0(5)
_cod_original_formula_sum        'C70 H72 Br Li N2 O8.50 P2 Ru '
_cod_database_code               1502053