A “turn-off” ICT-based optical probe for the selective detection of cyanide ions in real samples
Uota, Sisay; Gross, Daniella; Hwang, Bor-Jang; Butcher, Raymond; Hijji, Yousef; Wachira, James; Tadesse, Solomon; Edwards, Jesse; Edwards, Kyle; Abebe, Fasil; New Journal of Chemistry 49 (2025) 12218–12230; doi:10.1039/D5NJ01489A

data_7063860
_publ_section_title
;
 A &#x201C;turn-off&#x201D; ICT-based optical probe for the selective
 detection of cyanide ions in real samples
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12218
_journal_page_last               12230
_journal_paper_doi               10.1039/D5NJ01489A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C20 H22 N O3 S, I'
_chemical_formula_sum            'C20 H22 I N O3 S'
_chemical_formula_weight         483.34
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.4070(10)
_cell_angle_beta                 91.8580(10)
_cell_angle_gamma                93.3750(10)
_cell_formula_units_Z            2
_cell_length_a                   7.70770(10)
_cell_length_b                   10.51830(10)
_cell_length_c                   12.68830(10)
_cell_measurement_reflns_used    17551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8450
_cell_measurement_theta_min      3.5080
_cell_volume                     1017.479(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.91a 64-bit (release 2'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19221
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.036
_diffrn_reflns_theta_min         4.247
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.478
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.397
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0415P)^2^+1.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4048
_reflns_number_total             4091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01489a2.cif
_cod_data_source_block           su5_a
_cod_database_code               7063860
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              72091