A Rotaxane Exciplex
Mark J. MacLachlan; Aimee Rose; Timothy M. Swager; Journal of the American Chemical Society 123 (2001) 9180–9181; doi:10.1021/ja016228j

data_4115699
_publ_section_title
;
 A Rotaxane Exciplex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9180
_journal_page_last               9181
_journal_paper_doi               10.1021/ja016228j
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C134 H128 I2 N9 O10'
_chemical_formula_weight         2278.25
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                71.0550(10)
_cell_angle_beta                 86.8900(10)
_cell_angle_gamma                80.3940(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0750(8)
_cell_length_b                   23.0720(14)
_cell_length_c                   23.8190(15)
_cell_measurement_temperature    183(2)
_cell_volume                     6188.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24897
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .48
_refine_diff_density_max         3.569
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         17413
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          1.713
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.3422
_refine_ls_wR_factor_ref         0.3701
_reflns_number_gt                13246
_reflns_number_total             17413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016228j_s2.cif
_cod_data_source_block           00110t
_cod_depositor_comments
;
 Marking atoms 'C63', 'C64', 'C65', 'C66' and 'C63A', 'C64A', 'C65A', 'C66A'
 as belonging to disorder groups '1' and '2' respectively after consulting
 the supplementary material of the original publication.

 Antanas Vaitkus,
 2017-08-31
;
_cod_database_code               4115699