Interaction of alkynes with palladium POCOP-pincer hydride complexes and its unexpected relation to palladium-catalyzed hydrogenation of alkynes
Adhikary, Anubendu; Schwartz, Jason R.; Meadows, Lonnie M.; Krause, Jeanette A.; Guan, Hairong; Inorg. Chem. Front. 1 (2014) 71–; doi:10.1039/C3QI00073G

data_4350751
_publ_section_title
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 Interaction of alkynes with palladium POCOP-pincer hydride complexes and
 its unexpected relation to palladium-catalyzed hydrogenation of alkynes
;
_journal_issue                   1
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              71
_journal_paper_doi               10.1039/C3QI00073G
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C22 H39 Cl O2 P2 Pd'
_chemical_formula_sum            'C22 H39 Cl O2 P2 Pd'
_chemical_formula_weight         539.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.2960(10)
_cell_angle_beta                 96.1270(10)
_cell_angle_gamma                103.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3191(2)
_cell_length_b                   12.0094(2)
_cell_length_c                   13.3760(2)
_cell_measurement_reflns_used    8283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.47
_cell_measurement_theta_min      3.40
_cell_volume                     1260.55(4)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker SMART v5.634'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10578
_diffrn_reflns_theta_full        67.78
_diffrn_reflns_theta_max         67.78
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    8.220
_exptl_absorpt_correction_T_max  0.5592
_exptl_absorpt_correction_T_min  0.2068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.749
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.2594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4098
_reflns_number_total             4321
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3qi00073g.txt
_cod_data_source_block           1A
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350751