Chromogenic and fluorogenic “off–on–off” chemosensor for selective and sensitive detection of aluminum (Al3+) and bifluoride (HF2−) ions in solution and in living Hep G2 cells: synthesis, experimental and theoretical studies
Pramanik, Samit; Manna, Saikat Kumar; Pathak, Sudipta; Mondal, Debasish; Pal, Kunal; Mukhopadhyay, Subrata; New Journal of Chemistry 44 (2020) 13259–13265; doi:10.1039/D0NJ02117B

data_7059780
_publ_section_title
;
 Chromogenic and fluorogenic &#x201C;off--on--off&#x201D; chemosensor for
 selective and sensitive detection of aluminum (Al3+) and bifluoride
 (HF2&#x2212;) ions in solution and in living Hep G2 cells: synthesis,
 experimental and theoretical studies
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13259
_journal_page_last               13265
_journal_paper_doi               10.1039/D0NJ02117B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C21 H15 Cl2 N5 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C24 H23 Cl2 N6 O6'
_chemical_formula_weight         562.38
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                66.622(2)
_cell_angle_beta                 71.512(2)
_cell_angle_gamma                85.747(3)
_cell_formula_units_Z            4
_cell_length_a                   13.8336(11)
_cell_length_b                   14.4635(11)
_cell_length_c                   15.3548(12)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.121
_cell_measurement_theta_min      2
_cell_volume                     2669.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93915
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         1.802
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1164.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0534
_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^)+(0.1000P)^2^+0.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8680
_reflns_number_total             11722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02117b2.cif
_cod_data_source_block           SMSP_a
_cod_depositor_comments
;
 Adding full bibliography for 7059780.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H46 Cl4 N12 O12'
_cod_original_formula_weight         1124.77
_cod_original_formula_moiety       '2(C21 H15 Cl2 N5 O4), 2(C3 H7 N O), H2 O, O'
_cod_original_formula_units_Z            2
_cod_database_code               7059780
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              61178