Aerobic Alcohol Oxidation with Cationic Palladium Complexes: Insights into Catalyst Design and Decomposition
Conley, Nicholas R.; Labios, Liezel A.; Pearson, David M.; McCrory, Charles C. L.; Waymouth, Robert M.; Organometallics 26 (2007) 5447–; doi:10.1021/om700492n

data_4073603
_publ_section_title
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 Aerobic Alcohol Oxidation with Cationic Palladium Complexes:&#x00A0;
 Insights into Catalyst Design and Decomposition
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5447
_journal_paper_doi               10.1021/om700492n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28 H26 N4 O2 Pd2, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H26 F6 N4 O8 Pd2 S2'
_chemical_formula_weight         961.47
_chemical_name_common            07041I
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 115.099(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.364(14)
_cell_length_b                   8.892(7)
_cell_length_c                   22.191(16)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    173(2)
_cell_volume                     3281(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0158
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2937
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0469P)^2^+110.7183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2797
_reflns_number_total             2937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700492n-file004.cif
_cod_data_source_block           07041ittt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3282(4)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4073603