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_7061639
_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_sum            'C24 H34 N2 Na2 O4 S4'
_chemical_formula_weight         588.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2774(6)
_cell_length_b                   11.0794(4)
_cell_length_c                   16.7363(7)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.43
_cell_volume                     2832.86(19)
_computing_cell_refinement       'Saint 8.40b'
_computing_data_collection       APEX4
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.117
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00116(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0330P)^2^+1.6776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3427
_reflns_number_total             4153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02746a2.cif
_cod_data_source_block           nadmbtthf2
_cod_depositor_comments
'Adding full bibliography for 7061634--7061639.cif.'
_cod_database_code               7061639
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              48102