The crucial role of acetonitrile in the mechanism of Pd(II)-catalyzed activation of polar vinyl monomers.
Alberoni, Chiara; Reusser, Esaïe; Balducci, Gabriele; Alessio, Enzo; Albrecht, Martin; Milani, Barbara; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6876–6886; doi:10.1039/d5dt00340g

data_7718349
_publ_section_title
;
 The crucial role of acetonitrile in the mechanism of Pd(II)-catalyzed
 activation of polar vinyl monomers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6876
_journal_page_last               6886
_journal_paper_doi               10.1039/d5dt00340g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H12 B F24, C19 H25 N4 O2 Pd'
_chemical_formula_sum            'C51 H37 B F24 N4 O2 Pd'
_chemical_formula_weight         1311.05
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                82.965(3)
_cell_angle_beta                 75.987(6)
_cell_angle_gamma                71.443(11)
_cell_formula_units_Z            2
_cell_length_a                   12.3330(16)
_cell_length_b                   12.4750(9)
_cell_length_c                   18.729(2)
_cell_measurement_reflns_used    25155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.125
_cell_measurement_theta_min      0.979
_cell_volume                     2647.2(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software, PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56451
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        21.125
_diffrn_reflns_theta_max         21.125
_diffrn_reflns_theta_min         0.979
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  2.931
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.485
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     1203
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+37.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.2786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8368
_reflns_number_total             8619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00340g2.cif
_cod_data_source_block           mc5-06
_cod_depositor_comments          'Adding full bibliography for 7718349.cif.'
_cod_database_code               7718349
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              35698
_shelx_hkl_checksum              35435