Water-soluble pyridine-based colorimetric chemosensor for naked eye detection of silver ions: design, synthesis, spectral and theoretical investigation
Annaraj, B.; Neelakantan, M. A.; Anal. Methods 6 (2014) 9610–; doi:10.1039/C4AY01592D

data_1517989
_publ_section_title
;
 Water-soluble pyridine-based colorimetric chemosensor for naked eye
 detection of silver ions: design, synthesis, spectral and theoretical
 investigation
;
_journal_issue                   24
_journal_name_full               'Anal. Methods'
_journal_page_first              9610
_journal_paper_doi               10.1039/C4AY01592D
_journal_volume                  6
_journal_year                    2014
_chemical_compound_source        -
_chemical_formula_moiety         'C10 H14 N2 O3'
_chemical_formula_sum            'C10 H14 N2 O3'
_chemical_formula_weight         210.23
_chemical_melting_point          132
_chemical_name_systematic
'(E)-4-((2-hydroxyethylimino) methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol'
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.262(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3383(13)
_cell_length_b                   9.6603(13)
_cell_length_c                   13.6431(12)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.839
_cell_measurement_theta_min      5.013
_cell_volume                     1978.3(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7654
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.2578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                1822
_reflns_number_total             2411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ay01592d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1517989.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1517989