Combined experimental and theoretical studies on a phenyl thiadiazole-based novel turn-on fluorescent colorimetric Schiff base chemosensor for the selective and sensitive detection of Al3+
Manna, Amit Kumar; Chowdhury, Shubhamoy; Patra, Goutam K.; New Journal of Chemistry 44 (2020) 10819–10832; doi:10.1039/D0NJ01954B

data_1558147
_publ_section_title
;
 Combined experimental and theoretical studies on a phenyl
 thiadiazole-based novel turn-on fluorescent colorimetric Schiff base
 chemosensor for the selective and sensitive detection of Al3+
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10819
_journal_page_last               10832
_journal_paper_doi               10.1039/D0NJ01954B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C8 H7 N3 S'
_chemical_formula_sum            'C8 H7 N3 S'
_chemical_formula_weight         177.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.098(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1251(14)
_cell_length_b                   7.5242(7)
_cell_length_c                   11.1940(12)
_cell_volume                     848.55(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.324
_exptl_crystal_density_diffrn    1.3872
_exptl_crystal_F_000             368.5942
_refine_diff_density_max         0.3180
_refine_diff_density_min         -0.2835
_refine_diff_density_rms         0.0548
_refine_ls_d_res_high            0.8003
_refine_ls_d_res_low             10.0747
_refine_ls_goodness_of_fit_ref   1.0017
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1730
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_refine_ls_restrained_S_all      1.0017
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.9598
_refine_ls_shift/su_mean         0.0351
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
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_reflns_limit_h_min              -13
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1346
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01954b2.cif
_cod_data_source_block           AM_20_1
_cod_depositor_comments
;Adding full bibliography for 1558147.cif.

 Adding full bibliography for 1558147.cif.
;
_cod_database_code               1558147
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N004(H00d,H00e)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00A(H00A), C00C(H00C), C008(H008)
;
_olex2_submission_special_instructions 'No special instructions were received'