Hydrogenation and Redox Isomerization of Allylic Alcohols Catalyzed by a New Water-Soluble Pd‒tetrahydrosalen Complex
Voronova, Krisztina; Purgel, Mihály; Udvardy, Antal; Bényei, Attila C.; Kathó, Ágnes; Joó, Ferenc; Organometallics 32 (2013) 4391–; doi:10.1021/om400555u

data_4081178
_publ_section_title
;
 Hydrogenation and Redox Isomerization of Allylic Alcohols Catalyzed by a
 New Water-Soluble Pd--tetrahydrosalen Complex
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4391
_journal_paper_doi               10.1021/om400555u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C10 H16 N1 O5 S2'
_chemical_formula_sum            'C10 H16 N O5 S2'
_chemical_formula_weight         294.36
_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_date             2013-05-18T14:09:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 124.073(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5820(10)
_cell_length_b                   6.5740(10)
_cell_length_c                   16.592(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      4.6
_cell_volume                     1317.5(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2772
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        17
_diffrn_standards_interval_count 89
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+3.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                1039
_reflns_number_total             2772
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400555u_si_002.cif
_cod_data_source_block           sulfosalan
_cod_database_code               4081178