(Pyridyl)benzoazole palladium(ii) complexes as homogeneous catalysts in hydrogenation of alkenes and alkynes
Ojwach, Stephen O.; Ogweno, Aloice O.; Akerman, Matthew P.; Catal. Sci. Technol. 6 (2016) 5069–; doi:10.1039/C5CY02204E

data_1542628
_publ_section_title
;
 (Pyridyl)benzoazole palladium(ii) complexes as homogeneous catalysts in
 hydrogenation of alkenes and alkynes
;
_journal_issue                   13
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              5069
_journal_paper_doi               10.1039/C5CY02204E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 B F24, C31 H27 N3 P Pd'
_chemical_formula_sum            'C63 H39 B F24 N3 P Pd'
_chemical_formula_weight         1442.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.824(3)
_cell_angle_beta                 90.923(2)
_cell_angle_gamma                93.204(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7129(8)
_cell_length_b                   13.3917(8)
_cell_length_c                   17.6166(11)
_cell_measurement_reflns_used    12108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.5
_cell_volume                     2987.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2012)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44476
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         1.526
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2012'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.073
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12108
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0434P)^2^+6.6897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11382
_reflns_number_total             12108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cy02204e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1542628.cif.'
_cod_database_code               1542628
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              80799