X-ray structure of two Schiff bases: TURN-ON sensing of Fe<sup>3+</sup> and Al<sup>3+</sup> in the HepG2 cell line.
Dey, Sunanda; Maity, Suvendu; Purkait, Rakesh; Pal, Kunal; Ghosh, Prasanta; Jana, Kuladip; Sinha, Chittaranjan; Analytical methods : advancing methods and applications 12 (2020) 5485–5495; doi:10.1039/d0ay01090a

data_1559701
_publ_section_title
;
 X-ray structure of two Schiff bases: TURN-ON sensing of Fe<sup>3+</sup>
 and Al<sup>3+</sup> in the HepG2 cell line.
;
_journal_issue                   45
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              5485
_journal_page_last               5495
_journal_paper_doi               10.1039/d0ay01090a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C23 H19 N3 S'
_chemical_formula_weight         369.47
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-31 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8094(3)
_cell_length_b                   20.7167(7)
_cell_length_c                   9.6437(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.86
_cell_volume                     1956.00(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18743
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.863
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       prism
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   0.854
_exptl_transmission_factor_min   0.745
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0737
_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^)+(0.0694P)^2^+0.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3001
_reflns_number_total             3998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ay01090a2.cif
_cod_data_source_block           891_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559701
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              25568
_shelx_hkl_checksum              55480