Stereoselective formation of a single-stranded helicate: Structure of a bis(Palladium-allyl)quaterpyridine complex and its use in catalytic enantioselective allylic substitution
Hoi Lun Kwong; Ho-Lun Yeung; Wing-Sze Lee; Wing-Tak Wong; Chemical Communications  (2006) –; doi:10.1039/b608481h

data_7101552
_publ_section_title
;
Stereoselective formation of a single-stranded helicate: Structure of a
bis(Palladium-allyl)quaterpyridine complex and its use in catalytic
enantioselective allylic substitution
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608481h
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C42 H48 N4 Pd2, 2(F6 Sb), 2(C H Cl3)'
_chemical_formula_sum            'C44 H50 Cl6 F12 N4 Pd2 Sb2'
_chemical_formula_weight         1531.90
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.179(13)
_cell_length_b                   15.653(12)
_cell_length_c                   10.866(8)
_cell_measurement_reflns_used    32129
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.3
_cell_volume                     2751.7(37)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT (Bruker, 1998); CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.9060
_diffrn_measured_fraction_theta_max 0.9060
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ' \w and \f scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32129
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.54
_refine_diff_density_min         -2.31
_refine_ls_abs_structure_details 'Flack (1983). 2764 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6341
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 0.6\s(Fo^2^) + 0.0001]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                3239
_reflns_number_total             6341
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b608481h.txt
_cod_original_formula_sum        'C44 H50 Cl6 F12 N4 Pd2 Sb2 '
_cod_database_code               7101552