A Push-Button Molecular Switch
Jason M. Spruell; Walter F. Paxton; John-Carl Olsen; Diego Benítez; Ekaterina Tkatchouk; Charlotte L. Stern; Ali Trabolsi; Douglas C. Friedman; William A. Goddard; J. Fraser Stoddart; Journal of the American Chemical Society 131 (2009) 11571–11580; doi:10.1021/ja904104c

data_4104872
_publ_section_title
;
 A Push-Button Molecular Switch
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11571
_journal_page_last               11580
_journal_paper_doi               10.1021/ja904104c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C79.5 H93 F24 N12.5 O8 P4 S4'
_chemical_formula_weight         2059.78
_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           'APEX2 v2009.1-0'
_cell_angle_alpha                98.2070(10)
_cell_angle_beta                 105.1000(10)
_cell_angle_gamma                91.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0138(4)
_cell_length_b                   14.0734(2)
_cell_length_c                   25.1493(5)
_cell_measurement_reflns_used    3584
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.6306
_cell_measurement_theta_min      29.7703
_cell_volume                     4726.52(18)
_computing_cell_refinement       'APEX2 v2008.6-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2008, 6, 0, 0'
_computing_data_reduction        'SAINT V7.60A (Bruker AXS)'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'QUAZAR optics'
_diffrn_radiation_source         'ImuS Microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65124
_diffrn_reflns_theta_full        71.26
_diffrn_reflns_theta_max         71.26
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sadabs Version 2008/1'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       needle
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.663
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1570
_refine_ls_number_reflns         16991
_refine_ls_number_restraints     3488
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          1.637
_refine_ls_shift/su_mean         0.123
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+11.4611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2687
_reflns_number_gt                14771
_reflns_number_total             16991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904104c_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        4726.5(2)
_cod_original_formula_sum        'C79.50 H93 F24 N12.50 O8 P4 S4'
_cod_database_code               4104872