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_1550709
_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            'C216.5 H304.75 F6 K N48.25 O40 P Si8'
_chemical_formula_weight         4632.11
_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                   43.3567(17)
_cell_length_b                   43.6708(16)
_cell_length_c                   14.0917(6)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3
_cell_measurement_theta_min      3.2
_cell_volume                     26681.5(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            317194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.477
_diffrn_reflns_theta_min         3.136
_diffrn_source                   'INCOATEC Imus micro-focus source'
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2,Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             9846
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 13199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.103(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3715
_refine_ls_number_reflns         48890
_refine_ls_number_restraints     6703
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1870P)^2^+15.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2889
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                37176
_reflns_number_total             48890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00190e2.cif
_cod_data_source_block           HY_III_8_4_8Ph_G_KPF6
_cod_original_formula_sum        'C216.50 H304.75 F6 K N48.25 O40 P Si8'
_cod_database_code               1550709
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              32590