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_7115697
_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_sum            'C27 H30.88 Cl2 N4.5 O1.25 P Pd'
_chemical_formula_weight         646.71
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   21.7456(9)
_cell_length_c                   15.1674(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.22
_cell_volume                     5674.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Olex2 (Dolomanov, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.118
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       needle
_exptl_crystal_F_000             2635
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+2.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           rh113
_cod_original_formula_sum        'C27 H30.88 Cl2 N4.50 O1.25 P Pd'
_cod_database_code               7115697
_shelxl_version_number           2013-3
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