Construction of cross-layer linked G-octamer via conformational control: stable G-quadruplex in H-bond competitive solvent
Shi, Xiaodong; He, Ying; Zhang, Yanbin; Wojtas, Lukasz; Ahkmedov, Novruz G.; Thai, David; Wang, Heng; Li, Xiaopeng; Guo, Hao; Chemical Science  (2019) –; doi:10.1039/C9SC00190E

data_1550708
_publ_section_title
;
 Construction of cross-layer linked G-octamer via conformational control:
 stable G-quadruplex in H-bond competitive solvent
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00190E
_journal_year                    2019
_chemical_formula_sum            'C166.3 H168 K N40 O49.15 S5.1'
_chemical_formula_weight         3715.97
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-04 deposited with the CCDC.    2019-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   56.969(16)
_cell_length_b                   56.969(16)
_cell_length_c                   56.969(16)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.98
_cell_measurement_theta_min      2.165
_cell_volume                     184891(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            265353
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        10.827
_diffrn_reflns_theta_max         10.827
_diffrn_reflns_theta_min         1.018
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.016
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             46550
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 5786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2525
_refine_ls_number_reflns         24224
_refine_ls_number_restraints     5791
_refine_ls_restrained_S_all      1.817
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3204
_refine_ls_wR_factor_ref         0.3403
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                16734
_reflns_number_total             24224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00190e2.cif
_cod_data_source_block           HY_III_88_2_CGKPIC
_cod_original_cell_volume        184889(161)
_cod_original_formula_sum        'C166.30 H168 K N40 O49.15 S5.10'
_cod_database_code               1550708
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              34415