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_7719696
_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 Pt, C H Cl3'
_chemical_formula_sum            'C27 H22 Cl5 N4 P Pt'
_chemical_formula_weight         805.79
_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     iterative
_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                 106.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4362(2)
_cell_length_b                   15.2791(2)
_cell_length_c                   17.1189(3)
_cell_measurement_reflns_used    22252
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0710
_cell_measurement_theta_min      1.8090
_cell_volume                     2871.61(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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -137.73  45.77   0.50    2.00  13.01 -15.82 -31.50    --   367
  2  \f    -70.17 130.33   0.50    2.00  75.04 -15.82  31.50    --   401
  3  \w   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  4  \w   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  71.08  264
  5  \f     56.08 239.58   0.50    2.00  16.40 -15.82 -59.25    --   367
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            53337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    5.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50309
_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 whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0055P)^2^+7.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4782
_reflns_number_total             5056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02108a2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7719692--7719696.cif.'
_cod_original_cell_volume        2871.60(9)
_cod_database_code               7719696
_shelx_shelxl_version_number     2018/3
_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:
 C16(H16), C12(H12), C14(H14), C10(H10), C25(H25), C11(H11), C7(H7), C13(H13),
 C26(H26), C1(H1), C23(H23), C17(H17), C24(H24), C18(H18), C4(H4), C19(H19),
 C6(H6), C20(H20), C5(H5)
;
_shelx_res_checksum              53512
_shelx_hkl_checksum              83753
_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
;