Dipalladium(I) Terphenyl Diphosphine Complexes as Models for Two-Site Adsorption and Activation of Organic Molecules
Sibo Lin; David E. Herbert; Alexandra Velian; Michael W. Day; Theodor Agapie; Journal of the American Chemical Society 135 (2013) 15830–15840; doi:10.1021/ja406696k

data_4120990
_publ_section_title
;
 Dipalladium(I) Terphenyl Diphosphine Complexes as Models for Two-Site
 Adsorption and Activation of Organic Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15830
_journal_page_last               15840
_journal_paper_doi               10.1021/ja406696k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C44 H52 B2 F8 P2 Pd2 S'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_length_c                   20.5887(12)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.064
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_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5002
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_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^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja406696k_17.cif
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_cod_database_code               4120990
_shelx_estimated_absorpt_t_min   0.802
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_shelx_res_checksum              92201