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_4121207
_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 H44 N2 O8, C36 H32 N4, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C80 H94 F24 N12 O8 P4'
_chemical_formula_weight         1931.55
_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                86.557(8)
_cell_angle_beta                 81.545(10)
_cell_angle_gamma                76.912(9)
_cell_formula_units_Z            2
_cell_length_a                   13.340(4)
_cell_length_b                   13.590(3)
_cell_length_c                   25.053(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.60
_cell_measurement_theta_min      4.82
_cell_volume                     4374(2)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41568
_diffrn_reflns_theta_full        65.03
_diffrn_reflns_theta_max         65.03
_diffrn_reflns_theta_min         4.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.9862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                11840
_reflns_number_total             14535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409006y_si_002.cif
_cod_data_source_block           n1383
_cod_original_cell_volume        4374.1(19)
_cod_database_code               4121207