A mesoionic bis(Py-tzNHC) palladium(ii) complex catalyses "green" Sonogashira reaction through an unprecedented mechanism.
Gazvoda, Martin; Virant, Miha; Pevec, Andrej; Urankar, Damijana; Bolje, Aljoša; Kočevar, Marijan; Košmrlj, Janez; Chemical communications (Cambridge, England) 52 (2016) 1571–1574; doi:10.1039/c5cc08717a

data_7118523
_publ_section_title
;
 A mesoionic bis(Py-tzNHC) palladium(ii) complex catalyses
 &quot;green&quot; Sonogashira reaction through an unprecedented
 mechanism.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1571
_journal_page_last               1574
_journal_paper_doi               10.1039/c5cc08717a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C69 H75 F24 N16 O2 P4 Pd2'
_chemical_formula_weight         1953.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.257(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8294(4)
_cell_length_b                   31.0399(8)
_cell_length_c                   16.1007(4)
_cell_measurement_reflns_used    12153
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9690
_cell_measurement_theta_min      2.8600
_cell_volume                     7904.8(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66462
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+18.9029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                11243
_reflns_number_total             18107
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc08717a2.cif
_cod_data_source_block           1'(4PF6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7118523