Lipophilic G-Quadruplexes Are Self-Assembled Ion Pair Receptors, and the Bound Anion Modulates the Kinetic Stability of These Complexes
Xiaodong Shi; Katherine M. Mullaugh; James C. Fettinger; Yun Jiang; Steven A. Hofstadler; Jeffery T. Davis; Journal of the American Chemical Society 125 (2003) 10830–10841; doi:10.1021/ja035267n

data_4114129
_publ_section_title
;
 Lipophilic G-Quadruplexes Are Self-Assembled Ion Pair Receptors, and the
 Bound Anion Modulates the Kinetic Stability of These Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10830
_journal_page_last               10841
_journal_paper_doi               10.1021/ja035267n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C682.5 H1110.5 Ba4 Cl1.5 N190 O212 Si32'
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_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193(2)
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_cell_measurement_theta_min      2.155
_cell_volume                     96467(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       53
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_diffrn_reflns_number            397040
_diffrn_reflns_theta_full        21.25
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_diffrn_reflns_theta_min         1.40
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_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_type   'empirical, SADABS (multi-scan)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             35716
_exptl_crystal_size_max          0.63
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_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.926
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
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_refine_ls_number_reflns         107090
_refine_ls_number_restraints     1838
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0980
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_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           735afffi
_cod_original_cell_volume        96466(6)
_cod_original_formula_sum        'C682.50 H1110.50 Ba4 Cl1.50 N190 O212 Si32'
_cod_database_code               4114129