Synthesis and characterisation of cyclometallated palladium(II) complexes with phosphine‒carboxylate and phosphine‒amide ligands
Gregorio Sánchez; Joaquín García; David Meseguer; José L. Serrano; Luis García; José Pérez; Gregorio López; Dalton Trans.  (2003) 4709–4717; doi:10.1039/b310843k

data_7013631
_publ_section_title
;
 Synthesis and characterisation of cyclometallated palladium(II)
 complexes with phosphine--carboxylate and phosphine--amide ligands
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4709
_journal_page_last               4717
_journal_paper_doi               10.1039/b310843k
_journal_year                    2003
_chemical_formula_moiety         'C35 H30 Cl N2 O P Pd, C H4 O'
_chemical_formula_sum            'C36 H34 Cl N2 O2 P Pd'
_chemical_formula_weight         699.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2424(7)
_cell_length_b                   10.5660(5)
_cell_length_c                   21.5403(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3234.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.917
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19748
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0594P)^2^+7.6238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                6863
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310843k.txt
_cod_data_source_block           compound_3a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7013631