Anion mediated, tunable isoguanosine self-assemblies: decoding the conformation influence and solvent effects.
Liu, Mengjia; He, Ying; Shan, Chuan; Wojtas, Lukasz; Ghiviriga, Ion; Fathalla, Omar; Yan, Yu; Li, Xiaopeng; Shi, Xiaodong; Chemical science 12 (2021) 7569–7574; doi:10.1039/d1sc00988e

data_1562118
_publ_section_title
;
 Anion mediated, tunable isoguanosine self-assemblies: decoding the
 conformation influence and solvent effects.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7569
_journal_page_last               7574
_journal_paper_doi               10.1039/d1sc00988e
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C28 H45 N5 O4 Si2, 0.69(C H4 O), 0.25(O)'
_chemical_formula_sum            'C28.69 H47.76 N5 O4.94 Si2'
_chemical_formula_weight         598.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc26ghw2
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   64.413(2)
_cell_length_b                   7.1861(2)
_cell_length_c                   22.2867(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      79.24
_cell_measurement_theta_min      2.62
_cell_volume                     10182.7(5)
_computing_cell_refinement       'SAINT, V8.40A, (BRUKER, 2019)'
_computing_data_collection       'APEX3, V2019.1-0,(BRUKER, 2019'
_computing_data_reduction        'SAINT, V8.40A, (BRUKER, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, (Sheldrick, 2014)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78792
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.350
_diffrn_reflns_theta_min         2.619
_diffrn_source                   'INCOATEC Imus micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             3869
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 6652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1519
_refine_ls_number_reflns         21131
_refine_ls_number_restraints     1931
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1077P)^2^+5.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                17764
_reflns_number_total             21131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00988e2.cif
_cod_data_source_block           DPOT
_cod_depositor_comments
'Adding full bibliography for 1562116--1562118.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1562118
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              21651
_shelx_hkl_checksum              97308