Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodobenzenes with terminal alkynes
Bosch, Eric; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004025

data_2023502
_publ_section_title
;
 Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling
 of iodobenzenes with terminal alkynes
;
_journal_coeditor_code           JY2058
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004025
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Pd (C6 H2 F3) I (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H32 F3 I P2 Pd'
_chemical_formula_sum            'C42 H32 F3 I P2 Pd'
_chemical_formula_weight         888.985
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.8059(5)
_cell_length_c                   23.4327(9)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.37
_cell_volume                     3485.2(2)
_computing_molecular_graphics
;
X-SEED 4 (Barbour, 2020)
;
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;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
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;
olex2.refine 1.5 (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEXI CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22427
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1756.204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.232
_refine_diff_density_max         2.0511
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_refine_ls_number_reflns         3875
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+13.0801P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0522
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_reflns_number_total             3875
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jy2058.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2023502