Hydrophobic Collapse of Foldamer Capsules Drives Picomolar-Level Chloride Binding in Aqueous Acetonitrile Solutions
Yuran Hua; Yun Liu; Chun-Hsing Chen; Amar H. Flood; Journal of the American Chemical Society 135 (2013) 14401–14412; doi:10.1021/ja4074744

data_4120855
_publ_section_title
;
 Hydrophobic Collapse of Foldamer Capsules Drives Picomolar-Level Chloride
 Binding in Aqueous Acetonitrile Solutions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14401
_journal_page_last               14412
_journal_paper_doi               10.1021/ja4074744
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C122 H144 Cl1 N31 Na1 O24.50'
_chemical_formula_sum            'C122 H144 Cl N31 Na O24.5'
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_atom_sites_solution_hydrogens   difmap
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.2359(19)
_cell_length_c                   27.653(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100
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_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      '0.5 degree frames measured for 0.3s each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1 and 3 1 1'
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_min         0.897
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.99
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_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_min         -1.17
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_gt           0.0850
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_refine_ls_shift/su_mean         0.0026673
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.17P)^2^ +11.88P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              -30
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_oxford_refine_ls_scale          0.11395(6)
_oxford_reflns_number_all        20369
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'CMC0912_0m in P4(3)'
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_cod_data_source_block           12504
_cod_original_cell_volume        12470.6(19)
_cod_original_sg_symbol_H-M      'P 43 '
_cod_original_formula_sum        'C122 H144 Cl1 N31 Na1 O24.50'
_cod_database_code               4120855