Successive catalytic reactions specific to Pd-based rotaxane complexes as a result of wheel translation along the axle.
Miyagawa, Norihito; Watanabe, Masahiro; Matsuyama, Takanori; Koyama, Yasuhito; Moriuchi, Toshiyuki; Hirao, Toshikazu; Furusho, Yoshio; Takata, Toshikazu; Chemical communications (Cambridge, England) 46 (2010) 1920–1922; doi:10.1039/b917053g

data_7105286
_publ_section_title
;
 Successive catalytic reactions specific to Pd-based rotaxane complexes
 as a result of wheel translation along the axle.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1920
_journal_page_last               1922
_journal_paper_doi               10.1039/b917053g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C125 H152 Cl10 N6 O15 Pd '
_chemical_formula_sum            'C125 H152 Cl10 N6 O15 Pd'
_chemical_formula_weight         2439.54
_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                85.30(3)
_cell_angle_beta                 79.42(3)
_cell_angle_gamma                69.09(4)
_cell_formula_units_Z            2
_cell_length_a                   14.624(5)
_cell_length_b                   19.851(16)
_cell_length_c                   23.822(4)
_cell_measurement_reflns_used    413
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      2.2
_cell_volume                     6349(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.068
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57449
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.439
_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    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.57
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         28260
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2820
_reflns_number_gt                14158
_reflns_number_total             28260
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b917053g.txt
_cod_data_source_block           091126TITPd2
_cod_original_formula_sum        'C125 H152 Cl10 N6 O15 Pd '
_cod_database_code               7105286