Novel ditopic 2-mercaptothiazoles and their sodium salts: synthesis, structural diversity and luminescence
Rogozhin, Anton F.; Ilichev, Vasily A.; Fagin, Anatoly A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Yablonskiy, Artem N.; Andreev, Boris A.; Bochkarev, Mikhail N.; New Journal of Chemistry 46 (2022) 13987–13995; doi:10.1039/D2NJ02746A

data_7061638
_publ_section_title
;
 Novel ditopic 2-mercaptothiazoles and their sodium salts: synthesis,
 structural diversity and luminescence
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13987
_journal_page_last               13995
_journal_paper_doi               10.1039/D2NJ02746A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H42 N2 Na2 O8 S4'
_chemical_formula_sum            'C24 H42 N2 Na2 O8 S4'
_chemical_formula_weight         660.81
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   9.9368(4)
_cell_length_c                   20.0201(8)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.51
_cell_volume                     3377.8(2)
_computing_cell_refinement       'Saint 8.40b'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.40b'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.289
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0318P)^2^+1.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             7473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02746a2.cif
_cod_data_source_block           na2dmbtdme
_cod_depositor_comments
'Adding full bibliography for 7061634--7061639.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061638
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              45839