Design, Synthesis, and Conformational Dynamics of a Gated Molecular Basket
Veselin Maslak; Zhiqing Yan; Shijing Xia; Judith Gallucci; Christopher M. Hadad; Jovica D. Badjić; Journal of the American Chemical Society 128 (2006) 5887–5894; doi:10.1021/ja060534l

data_4110567
_publ_section_title
;
 Design, Synthesis, and Conformational Dynamics of a Gated Molecular
 Basket
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5887
_journal_page_last               5894
_journal_paper_doi               10.1021/ja060534l
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C60 H39 N3 O6) , (C1 H1 Cl3)'
_chemical_formula_sum            'C61 H40 Cl3 N3 O6'
_chemical_formula_weight         1017.31
_chemical_name_common            'Badjic 1424'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-12-15T10:34:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.3263(10)
_cell_length_b                   16.3263(10)
_cell_length_c                   32.400(4)
_cell_measurement_reflns_used    2940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     7479.1(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans''
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.238656E-1
_diffrn_orient_matrix_UB_12      -0.603104E-1
_diffrn_orient_matrix_UB_13      0.158075E-1
_diffrn_orient_matrix_UB_21      -0.580696E-1
_diffrn_orient_matrix_UB_22      -0.302103E-1
_diffrn_orient_matrix_UB_23      -0.176092E-1
_diffrn_orient_matrix_UB_31      0.325665E-1
_diffrn_orient_matrix_UB_32      -0.212653E-1
_diffrn_orient_matrix_UB_33      -0.198151E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49727
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.9
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+48.9508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.2976
_reflns_number_gt                2355
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060534lsi20060123_020454.cif
_cod_data_source_block           Badjic1424
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4110567