A simple urea-based multianalyte and multichannel chemosensor for the selective detection of F<sup>-</sup>, Hg<sup>2+</sup> and Cu<sup>2+</sup> in solution and cells and the extraction of Hg<sup>2+</sup> and Cu<sup>2+</sup> from real water sources: a logic gate mimic ensemble.
Mondal, Amita; Roy Chowdhury, Additi; Bhuyan, Samuzal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4375–4386; doi:10.1039/c8dt05097j

data_7049335
_publ_section_title
;
 A simple urea-based multianalyte and multichannel chemosensor for the
 selective detection of F<sup>-</sup>, Hg<sup>2+</sup> and Cu<sup>2+</sup>
 in solution and cells and the extraction of Hg<sup>2+</sup> and
 Cu<sup>2+</sup> from real water sources: a logic gate mimic ensemble.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4375
_journal_page_last               4386
_journal_paper_doi               10.1039/c8dt05097j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C15 H12 N6 O'
_chemical_formula_weight         292.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-09 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.810(9)
_cell_length_b                   4.548(2)
_cell_length_c                   16.353(7)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.58
_cell_volume                     1420.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5944
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.585
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0420P)^2^+2.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1048
_reflns_number_total             1248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05097j2.cif
_cod_data_source_block           TEST77_a
_cod_depositor_comments          'Adding full bibliography for 7049335.cif.'
_cod_database_code               7049335
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8530