Syntheses and Dynamics of Donor-Acceptor [2]Catenanes in Water
Lei Fang; Subhadeep Basu; Chi-Hau Sue; Albert C. Fahrenbach; J. Fraser Stoddart; Journal of the American Chemical Society 133 (2011) 396–399; doi:10.1021/ja1087562

data_4105526
_publ_section_title
;
 Syntheses and Dynamics of Donor-Acceptor [2]Catenanes in Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              396
_journal_page_last               399
_journal_paper_doi               10.1021/ja1087562
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C154 H147 F48 N13 O16 P8'
_chemical_formula_weight         3595.61
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                68.2920(10)
_cell_formula_units_Z            1
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_cell_length_b                   14.0842(3)
_cell_length_c                   23.0481(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.38
_cell_volume                     4024.46(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            99402
_diffrn_reflns_theta_full        30.17
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         0.91
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_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.410
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         23624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2669
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_reflns_threshold_expression     >2sigma(I)
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