Enantioselective hydrogenation of cyclic imines catalysed by Noyori-Ikariya half-sandwich complexes and their analogues
B. Vilhanova; J. Vaclavik; P. Sot; J. Pechacek; J. Zapal; R. Pazout; J. Maixner; M. Kuzmac; P. Kacer; Chem.Commun. 52 (2016) 362–; doi:

data_7118405
_publ_section_title
;
 Enantioselective hydrogenation of cyclic imines catalysed by
 Noyori-Ikariya half-sandwich complexes and their analogues
;
_journal_name_full               Chem.Commun.
_journal_page_first              362
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H37 Cl N2 O3 Ru S, C H2 Cl2'
_chemical_formula_sum            'C33 H39 Cl3 N2 O3 Ru S'
_chemical_formula_weight         751.1717
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2014-08-27 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5931(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.77870(10)
_cell_length_b                   22.4690(4)
_cell_length_c                   9.7911(2)
_cell_measurement_reflns_used    32689
_cell_measurement_temperature    180
_cell_measurement_theta_max      76.81
_cell_measurement_theta_min      4.66
_cell_volume                     1656.08(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 4.0959
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35936
_diffrn_reflns_theta_full        76.98
_diffrn_reflns_theta_max         76.98
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    6.937
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.91
_refine_ls_abs_structure_details
'  3263 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.65
_refine_ls_goodness_of_fit_ref   2.64
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    145
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                6754
_reflns_number_total             6809
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5cc06712j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_database_code               7118405