A Water-Soluble pH-Triggered Molecular Switch
Sergio Grunder; Psaras L. McGrier; Adam C. Whalley; Megan M. Boyle; Charlotte Stern; J. Fraser Stoddart; Journal of the American Chemical Society 135 (2013) 17691–17694; doi:10.1021/ja409006y

data_4121208
_publ_section_title
;
 A Water-Soluble pH-Triggered Molecular Switch
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17691
_journal_page_last               17694
_journal_paper_doi               10.1021/ja409006y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C32 H46 N2 O8, C36 H32 N4, 4(Cl), 8(O) '
_chemical_formula_sum            'C68 H78 Cl4 N6 O16'
_chemical_formula_weight         1377.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.60(4)
_cell_length_b                   9.899(14)
_cell_length_c                   28.00(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.51
_cell_measurement_theta_min      3.24
_cell_volume                     8025(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13109
_diffrn_reflns_theta_full        64.47
_diffrn_reflns_theta_max         64.47
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
 Diffuse, disordered solvent molecules could not be adequately modeled.  The
 bypass procedure in Platon (Spek, 1990) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void
 volume was 1240.5 Ang^3^ and the electron count / cell = 431. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.

;
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.513
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.512
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3748
_refine_ls_wR_factor_ref         0.3874
_reflns_number_gt                9724
_reflns_number_total             13109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409006y_si_003.cif
_cod_data_source_block           n1410
_cod_original_cell_volume        8025(20)
_cod_database_code               4121208