Trace-Level Humidity Sensing from Commercial Organic Solvents and Food Products by an AIE/ESIPT-Triggered Piezochromic Luminogen and ppb-Level “OFF–ON–OFF” Sensing of Cu2+: A Combined Experimental and Theoretical Outcome
Das, Riyanka; Bej, Sourav; Hirani, Harish; Banerjee, Priyabrata; ACS Omega  (2021) –; doi:10.1021/acsomega.1c00565

data_4518740
_publ_section_title
;
 Trace-Level Humidity Sensing from Commercial Organic Solvents and Food
 Products by an AIE/ESIPT-Triggered Piezochromic Luminogen and ppb-Level
 &#x201C;OFF--ON--OFF&#x201D; Sensing of Cu2+: A Combined Experimental and
 Theoretical Outcome
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c00565
_journal_year                    2021
_chemical_formula_moiety         'C17 H13 N O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.617(2)
_cell_length_b                   21.565(7)
_cell_length_c                   13.651(4)
_cell_measurement_reflns_used    1606
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.41
_cell_volume                     2536.7(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      109.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1784
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22004
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_min         2.407
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7414
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.1040 after correction.
The Ratio of minimum to maximum transmission is 0.8225.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1104
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.7838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1255
_reflns_number_total             2260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00565_si_002.cif
_cod_data_source_block           NAP-1
_cod_depositor_comments
;

2025-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H26 N2 O4'
_cod_original_formula_weight         526.57
_cod_original_formula_moiety         '2(C17 H13 N O2)'
_cod_original_formula_units_Z            4
_cod_database_code               4518740
_shelxl_version_number           2014-3
_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:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Tetrahedral OH refined with riding coordinates:
 O001(H001)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_shelx_res_checksum              25644
_shelx_hkl_checksum              65835
_olex2_submission_special_instructions 'No special instructions were received'