Cyclopalladated complexes derived from benzamidoxime.
Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José; Dalton transactions (Cambridge, England : 2003) 43 (2014) 592–598; doi:10.1039/c3dt51867a

data_7028234
_publ_section_title
;
 Cyclopalladated complexes derived from benzamidoxime.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              592
_journal_page_last               598
_journal_paper_doi               10.1039/c3dt51867a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C43 H53 Cl N6 O5 Pd2'
_chemical_formula_weight         982.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9442(11)
_cell_length_b                   21.3161(9)
_cell_length_c                   20.3264(8)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.98
_cell_volume                     9625.0(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w and phi scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84208
_diffrn_reflns_theta_full        66.87
_diffrn_reflns_theta_max         66.87
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    6.907
_exptl_absorpt_correction_T_max  0.2058
_exptl_absorpt_correction_T_min  0.0733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.882
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+56.7714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                7381
_reflns_number_total             8527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51867a.txt
_cod_data_source_block           h5b_a_cu_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7028234