Pd-Catalyzed Sequential C‒C Bond Formation and Cleavage: Evidence for an Unexpected Generation of Arylpalladium(II) Species
Youn, So Won; Kim, Byung Seok; Jagdale, Arun R.; Journal of the American Chemical Society 134 (2012) 11308–11311; doi:10.1021/ja304616q

data_4121807
_publ_section_title
;
 Pd-Catalyzed Sequential C--C Bond Formation and Cleavage:
 Evidence for an Unexpected Generation of Arylpalladium(II) Species
;
_journal_coden_ASTM              JACSAT
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11308
_journal_page_last               11311
_journal_paper_doi               10.1021/ja304616q
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C12 H10 O3'
_chemical_formula_weight         202.20
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
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_cell_angle_beta                 107.827(5)
_cell_angle_gamma                102.345(5)
_cell_formula_units_Z            4
_cell_length_a                   8.5368(8)
_cell_length_b                   9.0616(9)
_cell_length_c                   13.5135(14)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.37
_cell_volume                     944.29(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.33
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                3219
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4118276
_cod_data_source_file            ja304616q_si_001.cif
_cod_data_source_block           aj01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        944.29(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121807