A Bench-Stable, Single-Component Precatalyst for Silyl-Heck Reactions.
Krause, Sarah B.; McAtee, Jesse R.; Yap, Glenn P. A.; Watson, Donald A.; Organic letters 19 (2017) 5641–5644; doi:10.1021/acs.orglett.7b02807

data_1547491
_publ_section_title
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 A Bench-Stable, Single-Component Precatalyst for Silyl-Heck Reactions.
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_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              5641
_journal_page_last               5644
_journal_paper_doi               10.1021/acs.orglett.7b02807
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C64 H102 P2 Pd'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_measurement_temperature    200(2)
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7125
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+2.4240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6084
_reflns_number_total             7125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02807_si_002.cif
_cod_data_source_block           donw050a
_cod_depositor_comments
'Adding full bibliography for 1547490--1547491.cif.'
_cod_database_code               1547491
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.815
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