Air-stable Pd(0) catalyst bearing dual phosphine ligands: a detailed evaluation of air stability and catalytic property in cross-coupling reactions.
Sato, Ryota; Kanbara, Takaki; Kuwabara, Junpei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12814–12819; doi:10.1039/d0dt02744h

data_7705376
_publ_section_title
;
 Air-stable Pd(0) catalyst bearing dual phosphine ligands: a detailed
 evaluation of air stability and catalytic property in cross-coupling
 reactions.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12814
_journal_page_last               12819
_journal_paper_doi               10.1039/d0dt02744h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56.5 H56 F18 O3 P2 Pd'
_chemical_formula_sum            'C56.5 H56 F18 O3 P2 Pd'
_chemical_formula_weight         1293.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                102.2520(10)
_cell_angle_beta                 92.1720(10)
_cell_angle_gamma                110.8340(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2183(11)
_cell_length_b                   14.2230(9)
_cell_length_c                   15.4574(11)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.18
_cell_volume                     2832.9(3)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         1.358
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             1314.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     723
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+7.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11561
_reflns_number_total             12411
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0dt02744h2.cif
_cod_data_source_block           stu_PdOPiv_3a
_cod_depositor_comments          'Adding full bibliography for 7705376.cif.'
_cod_database_code               7705376
_shelx_res_checksum              8715