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_7223262
_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         'C18 H26 Cl2 N2 Pd1'
_chemical_formula_sum            'C18 H26 Cl2 N2 Pd'
_chemical_formula_weight         447.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0679(3)
_cell_length_b                   8.3144(3)
_cell_length_c                   26.1253(11)
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      67.12
_cell_measurement_theta_min      3.37
_cell_volume                     1969.69(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11756
_diffrn_reflns_theta_full        67.2
_diffrn_reflns_theta_max         67.2
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.094
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a    
   Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5098
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       2410(90)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.91
_refine_ls_goodness_of_fit_ref   1.88
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    46
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0178
_refine_ls_shift/su_mean         0.0019
_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          0.0288
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                1546
_reflns_number_total             1742
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra17249g2.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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'C18 H26 Cl2 N2 Pd1'
_cod_database_code               7223262