Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling.
Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata; Journal of the American Chemical Society 139 (2017) 763–775; doi:10.1021/jacs.6b10309

data_4125767
_publ_section_title
;
 Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H
 Olefination with Aliphatic Alkenes: A Significant Influence of Proton
 Shuttling.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              763
_journal_page_last               775
_journal_paper_doi               10.1021/jacs.6b10309
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '2(C31 H23 D N2 O)'
_chemical_formula_sum            'C62 H46 D2 N4 O2'
_chemical_formula_weight         883.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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scan:
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       Rotation axis: Omega
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       Rotation axis: Omega
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;
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AFC12 (Right): Kappa 3 circle
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Rigaku Saturn724+ (4x4 bin mode)
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_diffrn_radiation_type           MoK\a
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;
 w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.9376P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4125767
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C24(H24), C13(H13), C16(H16), C25(H25), C5(H5), C3(H3), C19(H19),
 C4(H4), C17(H17), C26(H26), C29(H29), C11(H11), C00R(H00R), C18(H18), C28(H28),
  C12(H12), C1(H1A), C9(H9), C8(H8), C2(H2)
;
_shelx_res_checksum              48311
_shelx_hkl_checksum              83229
_olex2_submission_special_instructions 'No special instructions were received'