The Aerobic Oxidation of a Pd(II) Dimethyl Complex Leads to Selective Ethane Elimination from a Pd(III) Intermediate
Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica; Journal of the American Chemical Society 134 (2012) 2414–2422; doi:10.1021/ja210841f

data_4117402
_publ_section_title
;
 The Aerobic Oxidation of a Pd(II) Dimethyl Complex Leads to Selective
 Ethane Elimination from a Pd(III) Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2414
_journal_page_last               2422
_journal_paper_doi               10.1021/ja210841f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C24 H38 N4 Pd, Cl O4'
_chemical_formula_sum            'C24 H38 Cl N4 O4 Pd'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+3.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3169
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_cod_data_source_file            ja210841f_si_002_2.cif
_cod_data_source_block           l11511
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2571.7(3)
_cod_database_code               4117402