Transfer Hydrogenation (pH Independent) of Ketones and Aldehydes in Water with Glycerol: Ru, Rh, and Ir Catalysts with a COOH Group near the Metal on a (Phenylthio)methyl-2-pyridine Scaffold
Prakash, Om; Joshi, Hemant; Sharma, Kamal Nayan; Gupta, Pancham Lal; Singh, Ajai K.; Organometallics 33 (2014) 3804–; doi:10.1021/om500515z

data_4083980
_publ_section_title
;
 Transfer Hydrogenation (pH Independent) of Ketones and Aldehydes in Water
 with Glycerol: Ru, Rh, and Ir Catalysts with a COOH Group near the Metal
 on a (Phenylthio)methyl-2-pyridine Scaffold
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3804
_journal_paper_doi               10.1021/om500515z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C19 H17 Cl N O2 Ru S, F6 P'
_chemical_formula_sum            'C19 H17 Cl F6 N O2 P Ru S'
_chemical_formula_weight         604.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0707(2)
_cell_length_b                   12.7934(2)
_cell_length_c                   13.4088(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2101.64(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16614
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+3.6917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                3573
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4083977
_cod_data_source_file            om500515z_si_002.cif
_cod_data_source_block           iitd004
_cod_depositor_comments
;
The following automatic conversions were performed:
'__symmetry_cell_setting' tag replaced with '_symmetry_cell_setting'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4083977--4083980.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4083980