Synthesis and Crystal Structures of Ru(II) Complexes Containing Chelating (Phosphinomethyl)oxazoline P,N-Type Ligands and Asymmetric Catalytic Transfer Hydrogenation of Acetophenone in Propan-2-ol
Pierre Braunstein; Claudia Graiff; Frédéric Naud; Andreas Pfaltz; Antonio Tiripicchio; Inorganic Chemistry 39 (2000) 4468–4475; doi:10.1021/ic0000754

data_4321380
_publ_section_title
;
 Synthesis and Crystal Structures of Ru(II) Complexes Containing Chelating
 (Phosphinomethyl)oxazoline P,N-Type Ligands and Asymmetric Catalytic
 Transfer Hydrogenation of Acetophenone in Propan-2-ol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4468
_journal_page_last               4475
_journal_paper_doi               10.1021/ic0000754
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C36 H40 Cl2 N2 O2 P2 Ru . CH2Cl2'
_chemical_formula_sum            'C37 H42 Cl4 N2 O2 P2 Ru'
_chemical_formula_weight         851.54
_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                68.47(5)
_cell_angle_beta                 73.75(6)
_cell_angle_gamma                67.25(5)
_cell_formula_units_Z            2
_cell_length_a                   15.757(5)
_cell_length_b                   12.212(4)
_cell_length_c                   11.390(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.97
_cell_measurement_theta_min      10.70
_cell_volume                     1855.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1831
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                3160
_reflns_number_total             6523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0000754_2.cif
_cod_data_source_block           fn48h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1855.7(10)
_cod_database_code               4321380