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_7719693
_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         'C30 H27 N4 O4 P Pd, C H2 Cl2'
_chemical_formula_sum            'C31 H29 Cl2 N4 O4 P Pd'
_chemical_formula_weight         729.85
_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
_atom_sites_solution_primary     dual
_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                 92.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4562(5)
_cell_length_b                   11.8937(4)
_cell_length_c                   19.2306(6)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.22
_cell_volume                     3302.07(19)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.014
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+5.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4809
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02108a2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7719692--7719696.cif.'
_cod_database_code               7719693
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C31(H,HA)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C1(H1), C10(H10), C16(H16), C5(H5), C14(H14), C4(H4),
 C26(H26), C23(H23), C24(H24), C6(H6), C12(H12), C25(H25), C11(H11), C17(H17),
 C19(H19), C13(H13), C18(H18)
1.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95880
_shelx_hkl_checksum              63243
_shelx_fab_checksum              24307
_olex2_submission_special_instructions 'No special instructions were received'