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_4114131
_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            'C351.3 H555.9 Ba2 Cl12.5 N95.4 O110.1 Si16'
_chemical_formula_weight         9044.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 93.139(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.662(4)
_cell_length_b                   24.259(2)
_cell_length_c                   45.111(4)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.33
_cell_volume                     50988(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            131849
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   'SADABS, multi-scan'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             19043
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4879
_refine_ls_number_reflns         66534
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1392P)^2^+169.8938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                56948
_reflns_number_total             66534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035267nsi20030321_060023.cif
_cod_data_source_block           916ffmi
_cod_original_cell_volume        50987(8)
_cod_original_formula_sum
'C351.30 H555.90 Ba2 Cl12.50 N95.40 O110.10 Si16'
_cod_database_code               4114131