5-Aminoisophthalate-based kojic acid-appended bis-1,2,3-triazole: a fluorescent chemosensor for Cu2+ sensing and in silico study
Kumar, Sachin; Lal, Bajrang; Singh, Gurleen; Muskan,; Tittal, Ram Kumar; Singh, Jandeep; Vikas D., Ghule; Sharma, Renu; RSC Advances 14 (2024) 20908–20922; doi:10.1039/D4RA02372B

data_7248945
_publ_section_title
;
 5-Aminoisophthalate-based kojic acid-appended bis-1,2,3-triazole: a
 fluorescent chemosensor for Cu2+ sensing and in silico study
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              20908
_journal_page_last               20922
_journal_paper_doi               10.1039/D4RA02372B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C13.75 H10.75 N O4'
_chemical_formula_sum            'C13.75 H10.75 N O4'
_chemical_formula_weight         253.90
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.722(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7711(6)
_cell_length_b                   13.430(5)
_cell_length_c                   19.544(2)
_cell_measurement_reflns_used    794
_cell_measurement_temperature    216(50)
_cell_measurement_theta_max      27.9910
_cell_measurement_theta_min      3.4850
_cell_volume                     1248.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      216(50)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.512
_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    -42.00   8.00   0.50    4.00    --   -4.91 -38.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352649000
_diffrn_orient_matrix_UB_12      0.0453836000
_diffrn_orient_matrix_UB_13      -0.0157416000
_diffrn_orient_matrix_UB_21      0.0179425000
_diffrn_orient_matrix_UB_22      0.0231573000
_diffrn_orient_matrix_UB_23      0.0326851000
_diffrn_orient_matrix_UB_31      0.1438228000
_diffrn_orient_matrix_UB_32      -0.0140406000
_diffrn_orient_matrix_UB_33      0.0028530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.512
_diffrn_reflns_Laue_measured_fraction_max 0.512
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1719
_diffrn_reflns_point_group_measured_fraction_full 0.512
_diffrn_reflns_point_group_measured_fraction_max 0.512
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             536
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1073P)^2^+0.1482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                807
_reflns_number_total             1094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra02372b2.cif
_cod_data_source_block           na-10r_auto
_cod_original_cell_volume        1248.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248945
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     07-10-2023
_reflns_odcompleteness_completeness 81.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: C00I(0.75) H00I(0.75)
3.a Rotating group:
 N005(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C00E(H00E,H00F), C00F(H00G,H00H)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00C), C00C(H00D)
3.d :
 C00I(H00I), C00J(H00J)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              72215
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.932