G-quadruplex self-assembly regulated by Coulombic interactions
David Gonzalez-Rodriguez; Joost L. J. van Dongen; Martin Lutz; Anthony L. Spek; Albertus P. H. J. Schenning; E. W. Meijer; Nature Chemistry 1 (2009) 151–155; doi:10.1038/nchem.177

data_1551898
_publ_section_title
;
 G-quadruplex self-assembly regulated by Coulombic interactions
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              151
_journal_page_last               155
_journal_paper_doi               10.1038/nchem.177
_journal_volume                  1
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C316 H520 K4 N80 O84 Si16, C304 H496 K4 N80 O84 Si16, 8(I)'
_chemical_formula_sum            'C620 H1016 I8 K8 N160 O168 Si32'
_chemical_formula_weight         15626.81
_space_group_IT_number           75
_space_group_name_Hall           'P 4'
_space_group_name_H-M_alt        'P 4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   32.4066(2)
_cell_length_b                   32.4066(2)
_cell_length_c                   23.1808(2)
_cell_measurement_reflns_used    431749
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      1.02
_cell_volume                     24344.2(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, denzox, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            168986
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1968
_refine_ls_number_reflns         29518
_refine_ls_number_restraints     2674
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                21501
_reflns_number_total             29518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.177-s2.cif
_cod_data_source_block           s3984a
_cod_database_code               1551898