Palladium complexes with 3-phenylpropylamine ligand: synthesis, structures, theoretical studies and application in the aerobic oxidation of alcohols as a heterogeneous catalyst
karami, kazem; Haghighat Naeini, Nasrin; Eigner, Václav; Dušek, Michal; Lipkowski, Janusz; Hervés, Pablo; Tavakol, Hossein; RSC Adv.  (2015) –; doi:10.1039/C5RA17249G

data_7223261
_publ_section_title
;
 Palladium complexes with 3-phenylpropylamine ligand: synthesis,
 structures, theoretical studies and application in the aerobic oxidation
 of alcohols as a heterogeneous catalyst
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17249G
_journal_year                    2015
_chemical_formula_moiety         'C22 H32 N2 O4 Pd'
_chemical_formula_sum            'C22 H32 N2 O4 Pd'
_chemical_formula_weight         494.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6350(14)
_cell_length_b                   6.8380(7)
_cell_length_c                   33.586(4)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      0.41
_cell_volume                     2442.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  Bruker
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6448
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  .94
_exptl_absorpt_correction_T_min  .84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                1716
_reflns_number_total             2567
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra17249g2.cif
_cod_data_source_block           pal
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7223261