Binaphthyl Schiff base complexes of palladium(II). Structures and reactivities toward alkene epoxidation
Zhou, Xiang-Ge; Huang, Jie-Sheng; Yu, Xiao-Qi; Zhou, Zhong-Yuan; Che, Chi-Ming; Journal of the Chemical Society, Dalton Transactions  (2000) 1075–; doi:10.1039/a908917i

data_7009144
_publ_section_title
;
 Binaphthyl Schiff base complexes of palladium(II). Structures and
 reactivities toward alkene epoxidation
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1075
_journal_paper_doi               10.1039/a908917i
_journal_year                    2000
_chemical_formula_sum            'C38 H34 Cl4 N2 O4 Pd'
_chemical_formula_weight         830.87
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.88(3)
_cell_angle_beta                 93.85(3)
_cell_angle_gamma                102.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.317(2)
_cell_length_b                   13.332(3)
_cell_length_c                   13.668(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      5
_cell_volume                     1807.3(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.565
_diffrn_measured_fraction_theta_max 0.565
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       'OMEGA SCAN '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4142
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1.82
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   SEMI-EMPERICAL
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.000(2)
_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   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                3825
_reflns_number_total             3825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908917i.txt
_cod_data_source_block           pdn
_cod_original_cell_volume        1807.3(6)
_cod_database_code               7009144