Monohapto-allyl Pd(ii) complexes with bidentate hybrid P,N ligandsElectronic supplementary information (ESI) available: preparations and selected spectroscopic data for 1 and 4‒6. See http://www.rsc.org/suppdata/dt/b2/b212393m/
Braunstein, Pierre; Zhang, Jing; Welter, Richard; Dalton Transactions  (2003) 507–; doi:10.1039/b212393m

data_7012623
_publ_section_title
;
 Monohapto-allyl Pd(ii) complexes with bidentate hybrid P,N
 ligandsElectronic supplementary information (ESI) available:
 preparations and selected spectroscopic data for 1 and 4--6. See
 http://www.rsc.org/suppdata/dt/b2/b212393m/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              507
_journal_paper_doi               10.1039/b212393m
_journal_year                    2003
_chemical_formula_moiety         'C26 H38 Cl N2 O5 P Pd'
_chemical_formula_sum            'C26 H38 Cl N2 O5 P Pd'
_chemical_formula_weight         631.40
_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                90.0000(10)
_cell_angle_beta                 97.017(5)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   14.643(2)
_cell_length_b                   10.970(2)
_cell_length_c                   18.216(3)
_cell_measurement_reflns_used    26867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40.250
_cell_measurement_theta_min      0.998
_cell_volume                     2904.2(8)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        40.26
_diffrn_reflns_theta_max         40.26
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.490
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         18223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                13376
_reflns_number_total             18223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212393m.txt
_cod_data_source_block           cristal_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012623