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_7719694
_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 H20 Cl N4 P Pd, C0.5 H Cl'
_chemical_formula_sum            'C26.5 H21 Cl2 N4 P Pd'
_chemical_formula_weight         603.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 98.490(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4484(5)
_cell_length_b                   9.2221(3)
_cell_length_c                   32.1864(11)
_cell_measurement_reflns_used    6374
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.3910
_cell_measurement_theta_min      2.4890
_cell_volume                     4828.8(3)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_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  \f    -70.27 209.73   1.00    2.00  77.29 -13.57  31.50    --   280
  2  \w    -65.46  -0.46   1.00    2.00    --  -15.34  94.56   1.16   65
  3  \f   -118.01 114.99   1.00    2.00  10.07 -13.57 -31.50    --   233
  4  \w   -110.10  15.90   1.00    2.00    --  -13.57 -59.25  71.08  126
  5  \f   -108.21 124.79   1.00    2.00  16.15 -13.57 -59.25    --   233
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            52816
_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         2.504
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77629
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+18.1422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3174
_reflns_number_total             4245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02108a2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7719692--7719696.cif.'
_cod_original_formula_sum        'C26.50 H21 Cl2 N4 P Pd'
_cod_database_code               7719694
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Others
 Fixed Sof: H27A(0.5) H27B(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C26(H26), C20(H20), C10(H10), C13(H13), C17(H17),
 C12(H12), C7(H7), C25(H25), C23(H23), C19(H19), C4(H4), C11(H11), C5(H5),
 C24(H24), C18(H18), C6(H6)
;
_shelx_res_checksum              56821
_shelx_hkl_checksum              29501
_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
;