Structurally isomeric ditopic 2-mercaptobenzoxazole and 2-hydroxybenzothiazole as ligands for design of 2D sodium-based luminescent coordination polymers.
Rogozhin, Anton F.; Ilichev, Vasily A.; Pavlov, Dmitry I.; Bochkarev, Mikhail N.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4589–4598; doi:10.1039/d4dt03427a

data_7717964
_publ_section_title
;
 Structurally isomeric ditopic 2-mercaptobenzoxazole and
 2-hydroxybenzothiazole as ligands for design of 2D sodium-based
 luminescent coordination polymers.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4589
_journal_page_last               4598
_journal_paper_doi               10.1039/d4dt03427a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C16 H26 N2 Na2 O6 S6'
_chemical_formula_weight         580.73
_space_group_crystal_system      monoclinic
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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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-02 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.633(2)
_cell_angle_gamma                90
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_cell_measurement_theta_min      2.2416
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_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_detector_type            'Bruker PHOTON III area detector'
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
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_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.74070
_exptl_absorpt_correction_T_min  0.692962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1208
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_exptl_crystal_size_min          0.120
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15929
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0609P)^2^+1.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10678
_reflns_number_total             15929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03427a2.cif
_cod_data_source_block           NNSU-4
_cod_depositor_comments
'Adding full bibliography for 7717962--7717964.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717964
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              16674