Five novel supramolecular assemblies constructed from the thiazolothiazole extended viologen moiety
Yang, Fengyi; Chen, Jiali; Wang, Junwen; Liu, Jinjian; CrystEngComm 25 (2023) 5461–5469; doi:10.1039/D3CE00650F

data_7247404
_publ_section_title
;
 Five novel supramolecular assemblies constructed from the
 thiazolothiazole extended viologen moiety
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5461
_journal_page_last               5469
_journal_paper_doi               10.1039/D3CE00650F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H16 N4 O4 S2, C6 H2 O4 S, 5(H2 O)'
_chemical_formula_sum            'C26 H28 N4 O13 S3'
_chemical_formula_weight         700.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-05 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.837(3)
_cell_angle_beta                 97.142(3)
_cell_angle_gamma                99.330(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5645(8)
_cell_length_b                   11.3096(12)
_cell_length_c                   18.1129(19)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.28
_cell_volume                     1505.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5150
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0700P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2912
_reflns_number_total             5150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00650f2.cif
_cod_data_source_block           a-1
_cod_depositor_comments
'Adding full bibliography for 7247401--7247405.cif.'
_cod_database_code               7247404
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(5)
 0.49(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: O3(0.5) H3C(0.5) H3D(0.5) O5(0.5) H5A(0.5) H5B(0.5)
4.a Riding coordinates:
 O7(H7A,H7B), O16(H16A,H16B), O1(H1A,H1B), O2(H2A,H2B), O3(H3C,H3D), O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C34(H34A,H34B), C37(H37A,H37B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C23(H23), C26(H26), C31(H31), C36(H36), C38(H38),
 C39(H39), C4(H4), C8(H8)
;
_shelx_res_checksum              96397
_olex2_submission_special_instructions 'No special instructions were received'