Palladium(ii) allyl complexes of chiral diphosphazane ligands: ambident coordination behaviour and stereodynamic studies in solutionOrganometallic chemistry of diphosphazanes. Part 17.11g.Electronic supplementary information (ESI) available: NMR and crystallographic data, stereodynamic behaviour schemes. See http://www.rsc.org/suppdata/dt/b2/b207447h/
Mandal, Swadhin K.; Nagana Gowda, G. A.; Krishnamurthy, Setharampattu S.; Nethaji, Munirathinam; Dalton Transactions  (2003) 1016–; doi:10.1039/b207447h

data_7012104
_publ_section_title
;
 Palladium(ii) allyl complexes of chiral diphosphazane ligands:
 ambident coordination behaviour and stereodynamic studies in
 solutionOrganometallic chemistry of diphosphazanes. Part
 17.11g.Electronic supplementary information (ESI) available: NMR and
 crystallographic data, stereodynamic behaviour schemes. See
 http://www.rsc.org/suppdata/dt/b2/b207447h/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1016
_journal_paper_doi               10.1039/b207447h
_journal_year                    2003
_chemical_formula_moiety
;
[Pd(eta-3-C3H5){eta-2-(SR)-Ph2PN((S)-*CHMePh)PPh(N2C3HMe2-3,5)}](PF6)
;
_chemical_formula_sum            'C35.5 H39 F6 N3 O0.5 P3 Pd'
_chemical_formula_weight         829.01
_chemical_melting_point          '135-138 C dec.'
_chemical_name_systematic
;                                     
(eta-3-allyl)[eta-2-{N,N-(diphenylphosphino)
(phenyl, 3,5-dimethylpyrazolylphosphino)  
(S)-1-phenylethylamine}-kappa-P,N]
palladium(II)hexafluorophosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2253(2)
_cell_length_b                   37.0328(9)
_cell_length_c                   10.9457(2)
_cell_measurement_reflns_used    15784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.10
_cell_volume                     3739.29(14)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Ortep-32 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD  PLATFORM'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\alpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0088(5)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         10038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                9503
_reflns_number_total             10038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207447h.txt
_cod_data_source_block           complex_5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C35.50 H39 F6 N3 O0.50 P3 Pd'
_cod_database_code               7012104