Three Distinct Equilibrium States via Self-Assembly: Simple Access to a Supramolecular Ion-Controlled NAND Logic Gate
Dong Sub Kim; Vincent M. Lynch; Jung Su Park; Jonathan L. Sessler; Journal of the American Chemical Society 135 (2013) 14889–14894; doi:10.1021/ja4080198

data_4120903
_publ_section_title
;
 Three Distinct Equilibrium States via Self-Assembly: Simple Access to a
 Supramolecular Ion-Controlled NAND Logic Gate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14889
_journal_page_last               14894
_journal_paper_doi               10.1021/ja4080198
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'2 C60 H44 N4 S16, C38 H44 N6 2+, 2 Cl 1-, 5 C H Cl3, C2 H6 O'
_chemical_formula_sum            'C167 H149 Cl15 I2 N14 O2 S32'
_chemical_formula_weight         4195.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.079(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.262(5)
_cell_length_b                   28.491(7)
_cell_length_c                   18.268(5)
_cell_measurement_reflns_used    21689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.3
_cell_volume                     9499(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.505
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         16710
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.517
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+5.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                13994
_reflns_number_total             16710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4080198_si_004.cif
_cod_data_source_block           shelxl
_cod_database_code               4120903