Palladium(ii) complexes bearing mesoionic carbene ligands: catalytic application in domino Sonogashira coupling/cyclization reactions for one-pot synthesis of benzofuran and indole derivatives.
Joshi, Om Prakash; Thirumoorthi, Ramalingam; Pardasani, Ram T.; Ray, Sriparna; Dash, Chandrakanta; RSC advances 14 (2024) 27141–27152; doi:10.1039/d4ra03485f

data_7249242
_publ_section_title
;
 Palladium(ii) complexes bearing mesoionic carbene ligands: catalytic
 application in domino Sonogashira coupling/cyclization reactions for
 one-pot synthesis of benzofuran and indole derivatives.
;
_journal_issue                   37
_journal_name_full               'RSC advances'
_journal_page_first              27141
_journal_page_last               27152
_journal_paper_doi               10.1039/d4ra03485f
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C24 H26 I2 N4 Pd'
_chemical_formula_sum            'C24 H26 I2 N4 Pd'
_chemical_formula_weight         730.69
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5780(3)
_cell_length_b                   16.2412(6)
_cell_length_c                   33.3733(12)
_cell_measurement_reflns_used    27391
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.29
_cell_volume                     5159.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+32.2824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8797
_reflns_number_total             9808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03485f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249242
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.668
_shelx_res_checksum              82039