A highly selective thiosemicarbazone based Schiff base chemosensor for colorimetric detection of Cu2+ and Ag+ ions and turn-on fluorometric detection of Ag+ ions
Sahu, Meman; Kumar Manna, Amit; Rout, Kalyani; Mondal, Jahangir; Patra, Goutam K.; Inorganica Chimica Acta 508 (2020) 119633–; doi:10.1016/j.ica.2020.119633

data_1564568
_publ_section_title
;
 A highly selective thiosemicarbazone based Schiff base chemosensor for
 colorimetric detection of Cu2+ and Ag+ ions and turn-on fluorometric
 detection of Ag+ ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119633
_journal_paper_doi               10.1016/j.ica.2020.119633
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C7 H8 N4 S'
_chemical_formula_sum            'C7 H8 N4 S'
_chemical_formula_weight         180.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90.180(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1349(12)
_cell_length_b                   13.9708(19)
_cell_length_c                   8.3593(15)
_cell_measurement_temperature    109(2)
_cell_volume                     833.3(2)
_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_ambient_temperature      109.38
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8148
_diffrn_reflns_theta_full        26.4184
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_density_diffrn    1.4366
_exptl_crystal_F_000             376.5879
_refine_diff_density_max         0.3406
_refine_diff_density_min         -0.3999
_refine_diff_density_rms         0.0924
_refine_ls_d_res_high            0.7987
_refine_ls_d_res_low             7.1733
_refine_ls_goodness_of_fit_ref   1.0814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0814
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.3841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -8
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -6
_reflns_number_gt                1521
_reflns_number_total             1707
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-508-119633.cif
_cod_data_source_block           TEST8888_a
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1564568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C006(H006), C007(H007), C00A(H00A), C00B(H00B), C00C(H00C)
2.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b)
;