A change in ligand hapticity promotes Lewis base dissociation.
Fortuna, Payton A.; Kelley, Leslie S. G.; Sun, Yipeng; Xu, Jiabin; Wang, Zhiqiang; Boyle, Paul D.; Sham, Tsun-Kong; Staroverov, Viktor N.; Blacquiere, Johanna M.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2556–2563; doi:10.1039/d5dt02402a

data_7720052
_publ_section_title
;
 A change in ligand hapticity promotes Lewis base dissociation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2556
_journal_page_last               2563
_journal_paper_doi               10.1039/d5dt02402a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C29.5 H30 Cl2 N P Pd'
_chemical_formula_weight         606.81
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.258(10)
_cell_angle_beta                 94.936(14)
_cell_angle_gamma                94.487(14)
_cell_formula_units_Z            4
_cell_length_a                   10.701(5)
_cell_length_b                   14.209(6)
_cell_length_c                   18.491(8)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      2.53
_cell_volume                     2744(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            219806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.351
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         26623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.9644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20630
_reflns_number_total             26623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02402a3.cif
_cod_data_source_block           b23047
_cod_original_formula_sum        'C29.50 H30 Cl2 N P Pd'
_cod_database_code               7720052
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              41898