Using the rotaxane mechanical bond to enhance chemical reactivity.
Baumes, Jeffrey M.; Murgu, Ivan; Oliver, Allen; Smith, Bradley D.; Organic letters 12 (2010) 4980–4983; doi:10.1021/ol102132x

data_1503269
_publ_section_title
;
 Using the rotaxane mechanical bond to enhance chemical reactivity.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4980
_journal_page_last               4983
_journal_paper_doi               10.1021/ol102132x
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C42 H34 N4 O2, C56 H52 N4 O4'
_chemical_formula_sum            'C98 H86 N8 O6'
_chemical_formula_weight         1471.75
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.30
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_computing_cell_refinement       'Bruker SAINT v7.66A'
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_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22463
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.080
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_exptl_absorpt_correction_T_min  0.9880
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5465
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_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol102132x_si_002.cif
_cod_data_source_block           structure2
_cod_original_cell_volume        3810.0(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1503269