Selective Oxygen Atom Insertion into an Aryl‒Palladium Bond
Behnia, Ava; Boyle, Paul D.; Blacquiere, Johanna M.; Puddephatt, Richard J.; Organometallics 35 (2016) 2645–; doi:10.1021/acs.organomet.6b00387

data_4086644
_publ_section_title
;
 Selective Oxygen Atom Insertion into an Aryl--Palladium Bond
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2645
_journal_paper_doi               10.1021/acs.organomet.6b00387
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C20 H24 Br2 N2 Pd'
_chemical_formula_weight         558.63
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I 4bw -2c'
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_symmetry_space_group_name_H-M   'I 41 c d'
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_cell_formula_units_Z            8
_cell_length_a                   17.252(4)
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_cell_length_c                   14.344(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    110
_cell_measurement_theta_max      39.63
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_cell_volume                     4269.2(15)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
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_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
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_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
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_diffrn_reflns_theta_max         42.573
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.618
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_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+8.7745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0789
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_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5107
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00387_si_003.cif
_cod_data_source_block           complex_2a
_cod_depositor_comments
'Adding full bibliography for 4086643--4086646.cif.'
_cod_original_cell_volume        4269(2)
_cod_database_code               4086644
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.490
_shelx_res_checksum              93719
_shelx_hkl_checksum              83291