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_2023503
_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], 2C H2 Cl2'
_chemical_formula_moiety         'C42 H30 F3 I3 P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H34 Cl4 F3 I3 P2 Pd'
_chemical_formula_weight         1310.642
_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_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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_cell_length_c                   18.1311(8)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.15
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_cell_volume                     2305.16(17)
_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)
;
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;
olex2.solve 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9896
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0371
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6735
_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    1.888
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_exptl_crystal_size_mid          0.114
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+4.2389P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>=2u(I)
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_cod_database_code               2023503