Exploration of fluorescence behavior of an imidazolium-based chemosensor in solution and in the solid state and its turn-on response to Al<sup>3+</sup> in pure aqueous medium.
Saini, Vaishali; Krishnan, Rangan; Khungar, Bharti; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 19 (2020) 931–942; doi:10.1039/c9pp00477g

data_1557818
_publ_section_title
;
 Exploration of fluorescence behavior of an imidazolium-based chemosensor
 in solution and in the solid state and its turn-on response to
 Al<sup>3+</sup> in pure aqueous medium.
;
_journal_issue                   7
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              931
_journal_page_last               942
_journal_paper_doi               10.1039/c9pp00477g
_journal_volume                  19
_journal_year                    2020
_chemical_formula_moiety         'Br, C23 H23 N4 O2, H2 O'
_chemical_formula_sum            'C23 H25 Br N4 O3'
_chemical_formula_weight         485.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.339(2)
_cell_angle_beta                 68.312(2)
_cell_angle_gamma                88.577(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2780(3)
_cell_length_b                   10.9501(2)
_cell_length_c                   11.6256(3)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.9300
_cell_measurement_theta_min      3.6130
_cell_volume                     1096.27(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_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    -23.00  86.00   0.50   20.00    --    0.00  19.00  30.00  218
  2  \w    -80.00 -20.00   0.50   20.00    --    0.00 -37.00  90.00  120
  3  \w    -22.00  36.00   0.50   20.00    --    0.00  57.00 -30.00  116
  4  \w     53.00  81.00   0.50   20.00    --    0.00  57.00 -30.00   56
  5  \w     10.00  72.00   0.50   20.00    --    0.00  37.00-150.00  124
  6  \w    -22.00  53.00   0.50   20.00    --    0.00  57.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408786000
_diffrn_orient_matrix_UB_12      0.0099402000
_diffrn_orient_matrix_UB_13      -0.0645619000
_diffrn_orient_matrix_UB_21      0.0713089000
_diffrn_orient_matrix_UB_22      -0.0095800000
_diffrn_orient_matrix_UB_23      0.0085895000
_diffrn_orient_matrix_UB_31      -0.0036729000
_diffrn_orient_matrix_UB_32      -0.0633616000
_diffrn_orient_matrix_UB_33      -0.0087302000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.849
_diffrn_reflns_theta_min         3.111
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0316P)^2^+0.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5045
_reflns_number_total             5523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9pp00477g2.cif
_cod_data_source_block           exp_269-vs-317
_cod_depositor_comments          'Adding full bibliography for 1557818.cif.'
_cod_database_code               1557818
_shelx_shelxl_version_number     2016/4
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C21(H21), C7(H7), C9(H9), C6(H6), C4(H4), C10(H10), C3(H3),
 C15(H15), C22(H22), C16(H16), C20(H20), C14(H14)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.931