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_4120989
_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            'C38 H47 B2 F8 N P2 Pd2'
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_audit_creation_method           SHELXL-97
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_cell_formula_units_Z            8
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_cell_length_c                   20.770(4)
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_cell_measurement_temperature    100
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_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'BluIce (SSRL, 2001)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 5.814
_diffrn_detector_type            'DECTIRS PILATUS 6M'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'single \f axis'
_diffrn_measurement_device_details
;
         custom air bearing single axis goniometer
;
_diffrn_measurement_device_type  'SSRL single-axis microdiffractometer'
_diffrn_measurement_method       'fine sliced shutterless \f scans'
_diffrn_radiation_collimation    'K-B focussing mirrors'
_diffrn_radiation_monochromator  'liquid nitrogen-cooled double Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72930
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_min       -45
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_diffrn_reflns_theta_max         32.43
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.542
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_platon_squeeze_details
;
;
_refine_diff_density_max         3.404
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13843
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_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+23.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                13398
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406696k_16.cif
_cod_data_source_block           sl5024-sr_1
_cod_original_cell_volume        8321(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120989