Classical and non-classical redox reactions of Pd(II) complexes containing redox-active ligands
Corey A. Sanz; Michael J. Ferguson; Robert McDonald; Brian O. Patrick; Robin G. Hicks; Chem.Commun. 50 (2014) 11676–; doi:10.1039/C4cc04863F

data_7115698
_publ_section_title
;
 Classical and non-classical redox reactions of Pd(II) complexes
 containing redox-active ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              11676
_journal_paper_doi               10.1039/C4cc04863F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C52 H56 Cl2 N8 O2 P2 Pd2'
_chemical_formula_sum            'C52 H56 Cl2 N8 O2 P2 Pd2'
_chemical_formula_weight         1170.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2347(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5981(12)
_cell_length_b                   17.4517(16)
_cell_length_c                   10.9141(10)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.23
_cell_volume                     2548.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20224
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_correction_T_min  0.7439
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+3.0128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4095
_reflns_number_total             5221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4cc04863f2.cif
_cod_data_source_block           vic1299
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115698