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_7716367
_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 ad
_chemical_formula_sum            'C26 H33 Cl F6 N3 O P Pd'
_chemical_formula_weight         690.37
_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.cc2jcqxk
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-23 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
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_cell_length_b                   13.204(7)
_cell_length_c                   20.622(9)
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_cell_measurement_temperature    110
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.20
_cell_volume                     2821(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  XRayStructureReports
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_computing_structure_solution    SHELXT
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_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
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_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.309
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.553
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                8342
_reflns_number_total             9536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01202j3.cif
_cod_data_source_block           complex_7
_cod_depositor_comments
'Adding full bibliography for 7716365--7716367.cif.'
_cod_database_code               7716367
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              25995
_shelx_hkl_checksum              15816