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_7105285
_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         'C123 H154 N6 O18 Pd '
_chemical_formula_sum            'C123 H154 N6 O18 Pd'
_chemical_formula_weight         2111.00
_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                84.6200(15)
_cell_angle_beta                 80.225(2)
_cell_angle_gamma                69.697(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4489(3)
_cell_length_b                   19.9842(3)
_cell_length_c                   23.3978(3)
_cell_measurement_reflns_used    40556
_cell_measurement_temperature    277.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.1
_cell_volume                     6239.92(18)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.072
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54812
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.805
_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    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2248.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.90
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         27729
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3598
_reflns_number_gt                17200
_reflns_number_total             27729
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b917053g.txt
_cod_data_source_block           '_pdrot1125'
_cod_original_formula_sum        'C123 H154 N6 O18 Pd '
_cod_database_code               7105285