Stereoretentive Elimination and Trans-olefination of the Dicationic Dipalladium Moiety [Pd2Ln]2+ Bound on 1,3,5-Trienes
Tetsuro Murahashi; Hiromitsu Nakashima; Tomoki Nagai; Yukari Mino; Taketoshi Okuno; M. Abdul Jalil; Hideo Kurosawa; Journal of the American Chemical Society 128 (2006) 4377–4388; doi:10.1021/ja0576740

data_4110492
_publ_section_title
;
 Stereoretentive Elimination and Trans-olefination of the Dicationic
 Dipalladium Moiety [Pd2Ln]2+ Bound on 1,3,5-Trienes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4377
_journal_page_last               4388
_journal_paper_doi               10.1021/ja0576740
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C12 H18 B2 F8 N6 Pd2'
_chemical_formula_weight         632.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Wed Feb  2 16:01:23 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 112.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0193(6)
_cell_length_b                   20.799(1)
_cell_length_c                   12.0023(7)
_cell_measurement_reflns_used    17145
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2307.5(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20113
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.427
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2950
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0612
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2950
_reflns_number_total             5291
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0576740si20051110_101231.cif
_cod_data_source_block           jalil
_cod_original_cell_volume        2307.5(3)
_cod_original_formula_sum        'C12 H18 B2 F8 N6 Pd2 '
_cod_database_code               4110492