A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties
Postnikov, Valery A.; Sorokina, Natalia I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Sorokin, Timofei A.; Freidzon, Alexandra Ya.; Stepko, Anastasia S.; Borshchev, Oleg V.; Skorotetsky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergey A.; Acta Crystallographica Section B 78 (2022) 261–269; doi:10.1107/S2052520622001846

data_2108958
_publ_section_title
;
 A new linear phenyloxazole--benzothiadiazole luminophore: crystal growth,
 structure and fluorescence properties
;
_journal_coeditor_code           AW5065SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              261
_journal_page_last               269
_journal_paper_doi               10.1107/S2052520622001846
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'C24 H14 N4 O2 S'
_chemical_formula_weight         422.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 111.624(6)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   20.6752(12)
_cell_length_b                   3.74740(10)
_cell_length_c                   25.1061(15)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    95.00(10)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      3.62
_cell_volume                     1808.28(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.8
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17668
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.5518
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0426
_refine_ls_shift/su_mean         0.0037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                1306
_reflns_number_total             2147
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            aw5065sup1.cif
_cod_data_source_block           95K
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C24 H14 N4 O2 S1'
_cod_database_code               2108958
_publcif_datablock.id            {2a44769c-607f-4685-9331-15753b62d2c4}
_cod_database_fobs_code 2108958