The Sodium Ions Inside a Lipophilic G-Quadruplex Channel as Probed by Solid-State 23Na NMR
Alan Wong; James C. Fettinger; Scott L. Forman; Jeffery T. Davis; Gang Wu; Journal of the American Chemical Society 124 (2002) 742–743; doi:10.1021/ja0120330

data_4114594
_publ_section_title
;
 The Sodium Ions Inside a Lipophilic G-Quadruplex Channel as Probed by
 Solid-State 23Na NMR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              742
_journal_page_last               743
_journal_paper_doi               10.1021/ja0120330
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C357 H546 Cs0.92 N106.5 Na3.08 O108 Si16'
_chemical_formula_weight         8700.53
_chemical_name_common
;
5'-tert-butyldimethylsilyl-2',3'-isopropylidene guanosine-Cs/Na picrate 
G-quartet
;
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.622(7)
_cell_length_b                   30.622(7)
_cell_length_c                   25.748(8)
_cell_measurement_temperature    153(2)
_cell_volume                     24144(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            147870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Canary Yellow'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             9212
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.00003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         21262
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          1.418
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+2.7242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                16630
_reflns_number_total             21262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0120330.cif
_cod_data_source_block           JA0120330-25-230
_cod_original_formula_sum        'C357 H546 Cs0.92 N106.50 Na3.08 O108 Si16'
_cod_database_code               4114594