Hydroxopalladium(IV) complexes prepared using oxygen or hydrogen peroxide as oxidants.
Behnia, Ava; Fard, Mahmood A.; Blacquiere, Johanna M.; Puddephatt, Richard J.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10901–10911; doi:10.1039/d4dt01202j

data_7716365
_publ_section_title
;
 Hydroxopalladium(IV) complexes prepared using oxygen or hydrogen peroxide
 as oxidants.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10901
_journal_page_last               10911
_journal_paper_doi               10.1039/d4dt01202j
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26 H34 F6 N3 O2 P Pd'
_chemical_formula_weight         671.93
_chemical_name_systematic
'[Pd(OH)(CH2CMe2C6H4)(\k3-N,N?,N??-(MeO(CH2)3N(CH2-2-C5H4N)2))][PF6]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc28670r
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0606(4)
_cell_length_b                   13.2520(6)
_cell_length_c                   20.6558(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      2.50
_cell_volume                     2753.9(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.1298
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.831
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.099
_refine_diff_density_max         3.465
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_coef       0.0128(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+10.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2080
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                7519
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01202j3.cif
_cod_data_source_block           b18271
_cod_depositor_comments
'Adding full bibliography for 7716365--7716367.cif.'
_cod_database_code               7716365
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              40717
_shelx_hkl_checksum              9330