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_1550711
_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            'C206.75 H280 N42 O42.75 Rb Si8'
_chemical_formula_weight         4347.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            4
_cell_length_a                   43.381(9)
_cell_length_b                   43.722(9)
_cell_length_c                   14.181(3)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.99
_cell_measurement_theta_min      2.6
_cell_volume                     26897(10)
_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 0.982
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            346504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        13.331
_diffrn_reflns_theta_max         13.331
_diffrn_reflns_theta_min         1.032
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             9222
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Flack x determined using 10198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.157(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2783
_refine_ls_number_reflns         38893
_refine_ls_number_restraints     6881
_refine_ls_restrained_S_all      2.284
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1474
_refine_ls_shift/su_max          0.004
_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          0.3511
_refine_ls_wR_factor_ref         0.3615
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                28903
_reflns_number_total             38893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00190e2.cif
_cod_data_source_block           HY_93_3_8PHG_Rb
_cod_original_cell_volume        26896(9)
_cod_database_code               1550711
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              31678