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_4086645
_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            'C23 H30 I2 N2 O Pd'
_chemical_formula_weight         710.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 100.070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.207(4)
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_cell_length_c                   29.230(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.50
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_computing_cell_refinement       SAINT
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_computing_molecular_graphics    NRCVAX
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_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.599
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.638
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_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         19308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+7.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0676
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_reflns_number_gt                12797
_reflns_number_total             19308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00387_si_003.cif
_cod_data_source_block           complex_2b
_cod_depositor_comments
'Adding full bibliography for 4086643--4086646.cif.'
_cod_database_code               4086645
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              61016
_shelx_hkl_checksum              57823