Synthesis of Pd(II)-NHC complexes <i>via</i> C-H oxidative addition of triazolium salts to Pd(0).
Kovacevic, Anes; Parkin, Sean; Baltisberger, Jay H.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13863–13868; doi:10.1039/d5dt01695a

data_7719465
_publ_section_title
;
 Synthesis of Pd(II)-NHC complexes <i>via</i> C-H oxidative addition of
 triazolium salts to Pd(0).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13863
_journal_page_last               13868
_journal_paper_doi               10.1039/d5dt01695a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C26 H34 Br2 N6 Pd'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-04 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.5686(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2808.14(11)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       29
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0171P)^2^+0.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5900
_reflns_number_total             6980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01695a2.cif
_cod_data_source_block           m25191
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multiscan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719463--7719465.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719465
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              66186