A pyrazinium-based fluorescent chemosensor for the selective detection of 2,4,6-trinitrophenol in an aqueous medium
Pragya,; Saini, Vaishali; Rangan, Krishnan; Khungar, Bharti; New Journal of Chemistry 46 (2022) 16907–16913; doi:10.1039/D2NJ02999E

data_7061713
_publ_section_title
;
 A pyrazinium-based fluorescent chemosensor for the selective detection of
 2,4,6-trinitrophenol in an aqueous medium
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16907
_journal_page_last               16913
_journal_paper_doi               10.1039/D2NJ02999E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C19 H15 N2 S2, C6 H2 N3 O7'
_chemical_formula_sum            'C25 H17 N5 O7 S2'
_chemical_formula_weight         563.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0779(3)
_cell_length_b                   20.0433(3)
_cell_length_c                   14.3377(3)
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.1970
_cell_measurement_theta_min      4.0780
_cell_volume                     4836.20(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     64.00  89.00   0.50    5.91    --    0.00  37.00 120.00   50
  2  \w    -18.00  68.00   0.50    5.91    --    0.00  37.00   0.00  172
  3  \w      4.00  30.00   0.50    5.91    --    0.00  77.00-120.00   52
  4  \w     29.00  86.00   0.50    5.91    --    0.00  77.00   0.00  114
  5  \w     -6.00  34.00   0.50    5.91    --    0.00  37.00 120.00   80
  6  \w     33.00 134.00   0.50   23.64    --  107.20 -15.00 -90.00  202
  7  \w     19.00 138.00   0.50   23.64    --  107.20 -82.00 -90.00  238
  8  \w     94.00 153.00   0.50   23.64    --  107.20  45.00  60.00  118
  9  \w     96.00 122.00   0.50   23.64    --  107.20 -61.00 -60.00   52
 10  \w     41.00  67.00   0.50   23.64    --  107.20 -61.00 -60.00   52
 11  \w     20.00 126.00   0.50   23.64    --  107.20 -30.00  60.00  212
 12  \w     47.00  97.00   0.50   23.64    --  107.20 -77.00-180.00  100
 13  \w     18.00 124.00   0.50   23.64    --  107.20 -61.00 -90.00  212
 14  \w     50.00  76.00   0.50   23.64    --  107.20 -15.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212849000
_diffrn_orient_matrix_UB_12      0.0647764000
_diffrn_orient_matrix_UB_13      0.0423376000
_diffrn_orient_matrix_UB_21      -0.0671498000
_diffrn_orient_matrix_UB_22      -0.0368272000
_diffrn_orient_matrix_UB_23      0.0208213000
_diffrn_orient_matrix_UB_31      0.0585319000
_diffrn_orient_matrix_UB_32      -0.0188494000
_diffrn_orient_matrix_UB_33      0.1053030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.838
_diffrn_reflns_theta_min         4.047
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0907P)^2^+3.2475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4587
_reflns_number_total             5121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02999e2.cif
_cod_data_source_block           exp_845_bk_s2_autored
_cod_depositor_comments
'Adding full bibliography for 7061712--7061713.cif.'
_cod_database_code               7061713
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H17 N5 O7 S2'
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.704
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C10(H10), C2(H2), C3(H3), C22(H22), C19(H19), C15(H15),
 C18(H18), C11(H11), C7(H7), C16(H16), C12(H12), C17(H17), C8(H8)
;
_shelx_res_checksum              93234
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.393
_oxdiff_exptl_absorpt_empirical_full_min 0.554