AIE in the halogenated anils and their utilization as fluorescent probes for explosive nitro-aromatics
Ahangar, Aadil A.; Ahmad, Ishtiyaq; Dar, Aijaz A.; New Journal of Chemistry 47 (2023) 4775–4783; doi:10.1039/D2NJ05306C

data_7062260
_publ_section_title
;
 AIE in the halogenated anils and their utilization as fluorescent probes
 for explosive nitro-aromatics
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4775
_journal_page_last               4783
_journal_paper_doi               10.1039/D2NJ05306C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C13 H8 Cl2 I N O'
_chemical_formula_sum            'C13 H8 Cl2 I N O'
_chemical_formula_weight         392.00
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-06-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                86.407(5)
_cell_angle_beta                 74.604(6)
_cell_angle_gamma                64.696(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9091(5)
_cell_length_b                   8.4598(6)
_cell_length_c                   11.0761(7)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1120
_cell_measurement_theta_min      2.6730
_cell_volume                     644.85(9)
_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)'
_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      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_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   -110.00  70.00   1.00    4.00    --  -20.00   0.00  36.00  180
  2  \w    -62.00  19.00   1.00    4.00    --  -20.00 -72.00-180.00   81
  3  \w    -62.00  19.00   1.00    4.00    --  -20.00 -72.00  36.00   81
  4  \w    -39.00   4.00   1.00    4.00    --  -20.00  72.00 -36.00   43
  5  \w     -9.00  22.00   1.00    4.00    --  -20.00  72.00 108.00   31
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0009881000
_diffrn_orient_matrix_UB_12      0.0663778000
_diffrn_orient_matrix_UB_13      -0.0422332000
_diffrn_orient_matrix_UB_21      0.0474682000
_diffrn_orient_matrix_UB_22      -0.0638349000
_diffrn_orient_matrix_UB_23      -0.0509203000
_diffrn_orient_matrix_UB_31      -0.0912517000
_diffrn_orient_matrix_UB_32      0.0122193000
_diffrn_orient_matrix_UB_33      -0.0071037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54889
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             3698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05306c2.cif
_cod_data_source_block           MAA28
_cod_depositor_comments
'Adding full bibliography for 7062258--7062260.cif.'
_cod_original_cell_volume        644.85(8)
_cod_database_code               7062260
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.596
_reflns_odcompleteness_completeness 89.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C1(H1A), C9(H9), C12(H12), C7(H7), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              15306
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.738