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_1562117
_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 ad
_chemical_formula_moiety         '0.5(C H2 Cl2), C19 H21 N5 O5, 0.5(C H4 O)'
_chemical_formula_sum            'C20 H24 Cl N5 O5.5'
_chemical_formula_weight         457.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0849(4)
_cell_length_b                   21.3300(10)
_cell_length_c                   23.0030(10)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      79.68
_cell_measurement_theta_min      2.83
_cell_volume                     4457.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.189
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8230.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 3965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9206
_reflns_number_total             9580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00988e2.cif
_cod_data_source_block           ms_lmj_x1_1
_cod_depositor_comments
'Adding full bibliography for 1562116--1562118.cif.'
_cod_original_formula_sum        'C20 H24 Cl N5 O5.50'
_cod_database_code               1562117
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O71-C72 = O81-C82
 1.4 with sigma of 0.02
 H1A-H81
 -2.2 with sigma of 0.02
 H31A_$1-H71
 -2.2 with sigma of 0.02
3. Others
 Sof(O81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(1)
 Sof(O71)=Sof(H71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C42(H42), C12(H12), C45(H45), C15(H15), C44(H44), C16(H16), C14(H14), C46(H46)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C52(H52A,H52B), C61(H61A,H61B)
4.c Aromatic/amide H refined with riding coordinates:
 C59(H59), C29(H29), C25(H25), C55(H55), C26(H26), C28(H28), C27(H27),
 C58(H58), C56(H56), C57(H57)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C)
4.e Idealised tetrahedral OH refined as rotating group:
 O71(H71), O81(H81)
;
_shelx_res_checksum              51470
_shelx_hkl_checksum              45735
_olex2_submission_special_instructions 'No special instructions were received'