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_4121206
_publ_contact_author_name
;
;
_publ_section_title
;
 A Water-Soluble pH-Triggered Molecular Switch
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_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         '4(Cl), C36 H32 N4, 1(C32 H44 N2 O8)'
_chemical_formula_sum            'C68 H76 Cl4 N6 O8'
_chemical_formula_weight         1247.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-08
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.0878(6)
_cell_length_b                   10.0431(2)
_cell_length_c                   26.8906(5)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.07
_cell_measurement_theta_min      3.62
_cell_volume                     7855.6(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45917
_diffrn_reflns_theta_full        64.75
_diffrn_reflns_theta_max         64.75
_diffrn_reflns_theta_min         1.64
_diffrn_source                   microsource
_diffrn_source_current           0.64
_diffrn_source_power             0.0286144
_diffrn_source_voltage           44.71
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0881 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7599.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     790
_refine_ls_restrained_S_all      1.635
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1293
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3903
_refine_ls_wR_factor_ref         0.4190
_reflns_number_gt                4239
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409006y_si_001.cif
_cod_data_source_block           n1435
_cod_database_code               4121206
_smtbx_masks_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 1831.2 Ang^3^ [23.3%]
Total electron count / cell = 600.6
;