Mono- and Dipalladium Movement on the π-Conjugated Five-Carbon Chain
Takahashi, Yoshiteru; Tsutsumi, Ken; Nakagai, Yuzo; Morimoto, Tsumoru; Kakiuchi, Kiyomi; Ogoshi, Sensuke; Kurosawa, Hideo; Organometallics 27 (2008) 276–; doi:10.1021/om700909k

data_4070647
_publ_section_title
;
 Mono- and Dipalladium Movement on the \p-Conjugated Five-Carbon Chain
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              276
_journal_paper_doi               10.1021/om700909k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C49 H51 Cl P2 Pd2 Si '
_chemical_formula_sum            'C49 H51 Cl P2 Pd2 Si'
_chemical_formula_weight         978.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.636(18)
_cell_angle_beta                 97.931(18)
_cell_angle_gamma                91.766(15)
_cell_formula_units_Z            2
_cell_length_a                   9.161(4)
_cell_length_b                   15.238(6)
_cell_length_c                   18.554(9)
_cell_measurement_reflns_used    22408
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2555(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24662
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.37
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6637
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    29.0529    -21.1905    21.2482
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                6637
_reflns_number_total             11485
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om700909k-file003.cif
_cod_data_source_block           '_Palladium'
_cod_original_cell_volume        2554.8(20)
_cod_original_formula_sum        'C49 H51 Cl P2 Pd2 Si '
_cod_database_code               4070647