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_7012622
_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         'C23 H29 F6 N O2 P2 Pd'
_chemical_formula_sum            'C23 H29 F6 N O2 P2 Pd'
_chemical_formula_weight         633.81
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   15.136(5)
_cell_length_b                   17.392(5)
_cell_length_c                   20.248(5)
_cell_measurement_reflns_used    16867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      0.998
_cell_volume                     5330(3)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10142
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                6781
_reflns_number_total             10141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212393m.txt
_cod_data_source_block           cristal_2
_cod_database_code               7012622