From ChelateC,N-Cyclopalladated Oximes toC,N,N′-,C,N,S-, orC,N,C′-Pincer Palladium(II) Complexes by Formation of Oxime Ether Ligands
Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José; Organometallics 31 (2012) 7434–; doi:10.1021/om3007213

data_4079412
_publ_section_title
;
 From ChelateC,N-Cyclopalladated Oximes toC,N,N&#x2032;-,C,N,S-,
 orC,N,C&#x2032;-Pincer Palladium(II) Complexes by Formation of Oxime
 Ether Ligands
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7434
_journal_paper_doi               10.1021/om3007213
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C19 H21 Cl N2 O5 Pd S'
_chemical_formula_weight         531.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.852(2)
_cell_angle_beta                 74.904(2)
_cell_angle_gamma                77.015(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3813(12)
_cell_length_b                   10.4728(13)
_cell_length_c                   11.4417(14)
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.43
_cell_volume                     1023.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12457
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0258P)^2^+0.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                4568
_reflns_number_total             4782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3007213_si_002.cif
_cod_data_source_block           aac541s
_cod_database_code               4079412