High Fidelity Kinetic Self-Sorting in Multi-Component Systems Based on Guests with Multiple Binding Epitopes
Pritam Mukhopadhyay; Peter Y. Zavalij; Lyle Isaacs; Journal of the American Chemical Society 128 (2006) 14093–14102; doi:10.1021/ja063390j

data_4111029
_publ_section_title
;
 High Fidelity Kinetic Self-Sorting in Multi-Component Systems Based on
 Guests with Multiple Binding Epitopes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14093
_journal_page_last               14102
_journal_paper_doi               10.1021/ja063390j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'(C36 H36 N24 O12), (C6H16N2), Cl2, 18.05(H2O)'
_chemical_formula_sum            'C42 H88.1 Cl2 N26 O30.05'
_chemical_formula_weight         1507.53
_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                69.8890(10)
_cell_angle_beta                 85.7770(10)
_cell_angle_gamma                89.9560(10)
_cell_formula_units_Z            3
_cell_length_a                   15.3431(9)
_cell_length_b                   16.0318(9)
_cell_length_c                   21.0821(12)
_cell_measurement_temperature    173(2)
_cell_volume                     4854.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73307
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2390
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         22163
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+5.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                17060
_reflns_number_total             22163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063390jsi20060515_071702.cif
_cod_data_source_block           1200b
_cod_original_cell_volume        4854.7(5)
_cod_original_formula_sum        'C42 H88.10 N26 O30.05 Cl2'
_cod_database_code               4111029