Light Triggers Molecular Shuttling in Rotaxanes: Control over Proximity and Charge Recombination
Wolf, Maximilian; Ogawa, Ayumu; Bechtold, Mareike; Vonesch, Maxime; Wytko, Jennifer; Oohora, Koji; Campidelli, Stephane; Hayashi, Takashi; Guldi, Dirk M.; Weiss, Jean; Chemical Science  (2019) –; doi:10.1039/C8SC05328F

data_1550659
_publ_section_title
;
 Light Triggers Molecular Shuttling in Rotaxanes: Control over Proximity
 and Charge Recombination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05328F
_journal_year                    2019
_chemical_formula_moiety         'C80 H95 N3 O2, C56 H32 N6 Zn, C H Cl3'
_chemical_formula_sum            'C137 H128 Cl3 N9 O2 Zn'
_chemical_formula_weight         2104.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-30 deposited with the CCDC.    2019-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.881(2)
_cell_angle_beta                 87.409(2)
_cell_angle_gamma                77.762(2)
_cell_formula_units_Z            2
_cell_length_a                   16.2073(6)
_cell_length_b                   16.4367(5)
_cell_length_c                   24.5930(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.00
_cell_measurement_theta_min      2.75
_cell_volume                     6393.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            118314
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.687
_diffrn_reflns_theta_max         66.687
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
 The residual electron density was assigned to a molecule of
 the pentane solvent and a molecule of the chloroform solvent
 [218/2 = 109 e per asymmetric unit; one molecule of C5H12 and
 one molecule of CHCl3 would give 100e].
;
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         22398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1501P)^2^+3.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14579
_reflns_number_total             22398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05328f2.cif
_cod_data_source_block           jwmv180212
_cod_database_code               1550659
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.808
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              9844
_shelx_fab_checksum              63122