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_7719692
_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         'C26 H21 Cl2 N4 P Pd, C H Cl3'
_chemical_formula_sum            'C27 H22 Cl5 N4 P Pd'
_chemical_formula_weight         717.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-25
_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                 105.645(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4872(2)
_cell_length_b                   15.3360(2)
_cell_length_c                   17.3250(3)
_cell_measurement_reflns_used    13837
_cell_measurement_temperature    301.00(10)
_cell_measurement_theta_max      25.4240
_cell_measurement_theta_min      1.7970
_cell_volume                     2939.03(9)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25 122.08  292
  2  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25 -33.92  292
  3  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25 -84.92  292
  4  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25  71.08  292
  5  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25-135.92  292
  6  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25  20.08  292
  7  \w   -127.57  18.43   0.50    2.00    --  -22.85 -59.25 173.08  292
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48180
_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    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+2.7528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4409
_reflns_number_total             5181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02108a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7719692--7719696.cif.'
_cod_database_code               7719692
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C27(H27)
1.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
1.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), C16(H16), C13(H13), C7(H7), C20(H20), C10(H10), C17(H17),
 C12(H12), C4(H4), C23(H23), C11(H11), C24(H24), C18(H18), C5(H5), C25(H25),
 C6(H6), C19(H19), C26(H26)
;
_shelx_res_checksum              59464
_shelx_hkl_checksum              49114
_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
;