Triazolyl-phosphine with pyridyl functionality: Pd<sup>II</sup>/Pt<sup>II</sup> complexes and selective transfer semi-hydrogenation of alkynes using ethanol as a hydrogen source.
Kaur, Bhupinder; Saha, Dipannita; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16900–16910; doi:10.1039/d5dt02108a

data_7719695
_publ_section_title
;
 Triazolyl-phosphine with pyridyl functionality:
 Pd<sup>II</sup>/Pt<sup>II</sup> complexes and selective transfer
 semi-hydrogenation of alkynes using ethanol as a hydrogen source.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16900
_journal_page_last               16910
_journal_paper_doi               10.1039/d5dt02108a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H23 N4 O2 P Pd'
_chemical_formula_sum            'C28 H23 N4 O2 P Pd'
_chemical_formula_weight         584.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-10 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.164(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6989(4)
_cell_length_b                   12.3264(3)
_cell_length_c                   11.0533(3)
_cell_measurement_reflns_used    20010
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      35.0330
_cell_measurement_theta_min      2.0690
_cell_volume                     2405.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f     16.08 216.08   0.50    1.00  15.82  -9.84 -59.25    --   400
  2  \w    -65.46   0.04   0.50    1.00    --  -19.39  94.56 145.16  131
  3  \w    -65.46   0.04   0.50    1.00    --  -19.39  94.56   1.16  131
  4  \w    -60.84   0.16   0.50    1.00    --  -14.77  94.56 -34.84  122
  5  \w   -100.80  15.70   0.50    1.00    --   -9.84 -59.25 -51.92  233
  6  \w   -100.80  15.70   0.50    1.00    --   -9.84 -59.25  92.08  233
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0008421000
_diffrn_orient_matrix_UB_12      0.0007867000
_diffrn_orient_matrix_UB_13      0.0640475000
_diffrn_orient_matrix_UB_21      -0.0367571000
_diffrn_orient_matrix_UB_22      0.0232162000
_diffrn_orient_matrix_UB_23      -0.0058754000
_diffrn_orient_matrix_UB_31      -0.0162019000
_diffrn_orient_matrix_UB_32      -0.0526599000
_diffrn_orient_matrix_UB_33      -0.0016210000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0261P)^2^+4.5286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02108a2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7719692--7719696.cif.'
_cod_database_code               7719695
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C16(H16), C14(H14), C10(H10), C6(H6), C18(H18), C17(H17),
 C26(H26), C4(H4), C19(H19), C5(H5), C25(H25), C23(H23), C13(H13), C24(H24),
 C12(H12), C11(H11)
1.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_shelx_res_checksum              26864
_shelx_hkl_checksum              70231
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.508