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_7012105
_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-Me2-C3H3){eta-2-(SR)-Ph2PN((S)-*CHMePh)PPh(N2C3HMe2-3,5)}](PF6)
;
_chemical_formula_sum            'C36 H40 F6 N3 P3 Pd'
_chemical_formula_weight         828.02
_chemical_melting_point          '204-206 0C dec.'
_chemical_name_systematic
;
(eta-3-dimethylallyl)[eta-2-{N,N-(diphenylphosphino)
(phenyl, 3,5-dimethylpyrazolylphosphino)  
(S)-1-phenylethylamine}-kappa-P,N]
palladium(II)hexafluorophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.474(4)
_cell_length_b                   19.627(4)
_cell_length_c                   19.837(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     3689(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3638
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0786P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2912
_reflns_number_total             3638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207447h.txt
_cod_data_source_block           complex_7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        3688.5(17)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7012105