1,2,3-Triazole based ligands with phosphine and pyridine functionalities: Synthesis, PdII, PtII chemistry and catalytic studies
Radhakrishna, Latchupatula; Kote, Basvaraj S.; Kunchur, Harish S.; Pandey, Madhusudan Kumar; Mondal, Dipanjan; Balakrishna, Maravanji Shivaramaiah; Dalton Transactions  (2022) –; doi:10.1039/D2DT00112H

data_7709665
_publ_section_title
;
 1,2,3-Triazole based ligands with phosphine and pyridine functionalities:
 Synthesis, PdII, PtII chemistry and catalytic studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00112H
_journal_year                    2022
_chemical_formula_moiety         'C25 H19 N4 P'
_chemical_formula_sum            'C25 H19 N4 P'
_chemical_formula_weight         406.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-17
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.817(3)
_cell_angle_beta                 74.007(4)
_cell_angle_gamma                81.161(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7355(4)
_cell_length_b                   9.3623(4)
_cell_length_c                   12.7655(5)
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9820
_cell_measurement_theta_min      2.1610
_cell_volume                     989.34(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_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   -110.00  70.00   0.50   16.00    --  -20.00   0.00-180.00  360
  2  \w    -73.50  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  185
  3  \w    -65.50  19.00   0.50   16.00    --  -20.00 -72.00-180.00  169
  4  \w    -39.00   2.00   0.50   16.00    --  -20.00  72.00 108.00   82
  5  \w   -110.00  25.00   0.50   16.00    --  -20.00   0.00-108.00  270
  6  \w    -98.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  234
  7  \w    -80.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  198
  8  \w    -42.00  -6.00   0.50   16.00    --  -20.00  72.00-180.00   72
  9  \w    -59.00 -29.00   0.50   16.00    --  -20.00  72.00-108.00   60
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.149
_diffrn_reflns_theta_min         2.207
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0431P)^2^+0.1706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3905
_reflns_number_total             5833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00112h2.cif
_cod_data_source_block           compound-4
_cod_database_code               7709665
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C19(H19), C12(H12), C13(H13), C15(H15), C3(H3),
 C21(H21), C11(H11), C4(H4), C10(H10), C18(H18), C17(H17), C25(H25), C16(H16),
 C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              9537
_shelx_hkl_checksum              93962
_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
;