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_4105527
_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_moiety
'C28 H34 N2 O6, C36 H32 N4, 4(C2 O2 F3), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H78 F12 N10 O14'
_chemical_formula_weight         1631.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.096(5)
_cell_angle_beta                 88.638(4)
_cell_angle_gamma                69.667(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7694(6)
_cell_length_b                   14.0822(8)
_cell_length_c                   21.3390(12)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.40
_cell_measurement_theta_min      3.72
_cell_volume                     3841.7(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29365
_diffrn_reflns_theta_full        62.11
_diffrn_reflns_theta_max         62.11
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-indexed, XPREP'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     1190
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                6141
_reflns_number_total             11833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1087562_si_003.cif
_cod_data_source_block           n0514
_cod_original_cell_volume        3841.7(3)
_cod_database_code               4105527