[3]Rotaxane-based dinuclear palladium catalysts for ring-closure Mizoroki-Heck reaction.
Suzaki, Yuji; Shimada, Kyoichi; Chihara, Eriko; Saito, Takashi; Tsuchido, Yoshitaka; Osakada, Kohtaro; Organic letters 13 (2011) 3774–3777; doi:10.1021/ol201357b

data_1502288
_publ_section_title
;
 [3]Rotaxane-based dinuclear palladium catalysts for ring-closure
 Mizoroki-Heck reaction.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3774
_journal_page_last               3777
_journal_paper_doi               10.1021/ol201357b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C43 H47 Cl2 N3 O9 Pd '
_chemical_formula_sum            'C43 H47 Cl2 N3 O9 Pd'
_chemical_formula_weight         927.16
_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                99.8139(17)
_cell_angle_beta                 103.735(3)
_cell_angle_gamma                106.164(3)
_cell_formula_units_Z            2
_cell_length_a                   11.107(3)
_cell_length_b                   11.293(3)
_cell_length_c                   17.863(4)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2022.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7000
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                6966
_reflns_number_total             8607
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol201357b_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C43 H47 Cl2 N3 O9 Pd '
_cod_database_code               1502288